NP-MRD: Showing NP-Card for [(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine (NP0231301)

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Record Information

Version

2.0

Created at

2022-09-06 12:05:55 UTC

Updated at

2022-09-06 12:05:55 UTC

NP-MRD ID

NP0231301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine

Description

N,N-dimethylguanidine; {[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxy}sulfonic acid belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on N,N-dimethylguanidine; {[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214052D          

 32 33  0  0  0  0            999 V2000
   -0.2063    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6628   -0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483   -0.2365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3608    0.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5358   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2339    0.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8049    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -1.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 21 32  1  0  0  0  0
 17 32  1  0  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
    7.1664   -0.1422   -1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    0.6246   -0.2030 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.6493    2.0930   -0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058    0.0985    0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302    0.2480    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.3267    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -0.7484    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -0.7811    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -2.0031    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -2.0149   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.8415   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    0.3771   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.3610    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    1.3955   -0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.7298    0.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3464    1.4498   -0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1536    1.7298   -1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190    0.7529   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -0.3502    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -0.9886    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -0.5568    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2817   -1.1906    0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002    0.5553   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1411    1.0645   -1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    1.1846   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.5226   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.9274   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.4842   -0.9704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -0.0068   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.6309    1.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    0.0752   -0.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236    1.2718    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -1.0815   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539   -0.4447   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    1.2950    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -1.6907    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -2.9552    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -2.9368   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    1.3413    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    0.5672    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    2.4467   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    1.4602   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -0.7604    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   -1.8662    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2726   -1.9991    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498    0.6467   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.0450   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -0.3900    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -1.3471    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.1099    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    2.1190    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.5667   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -1.8142    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -1.4961   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0242   -0.7878   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 33  1  0
 31 29  1  0
 29 30  1  0
 29 28  2  0
 17 16  1  0
 16 15  1  0
 15 26  1  0
 26 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  2  1  0
  2  4  1  0
  2  1  2  0
  2  3  2  0
  8 13  1  0
 13 12  2  0
 12 14  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 14 15  1  0
 25 18  1  0
 12 11  1  0
 32 50  1  0
 32 51  1  0
 32 52  1  0
 33 53  1  0
 33 54  1  0
 33 55  1  0
 30 48  1  0
 30 49  1  0
 28 27  1  0
 17 42  1  0
 16 41  1  1
 15 40  1  1
 10 38  1  0
  9 37  1  0
  7 36  1  0
  6 35  1  0
  4 34  1  0
 13 39  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
M  END


  Mrv1652309062214052D          

 32 33  0  0  0  0            999 V2000
   -0.2063    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6628   -0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483   -0.2365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3608    0.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5358   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2339    0.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8049    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -1.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 21 32  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C(N)=N.OC(C1OC2=CC=C(\C=C\OS(O)(=O)=O)C=C2O1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O9S.C3H9N3/c17-11-3-2-10(8-12(11)18)15(19)16-24-13-4-1-9(7-14(13)25-16)5-6-23-26(20,21)22;1-6(2)3(4)5/h1-8,15-19H,(H,20,21,22);1-2H3,(H3,4,5)/b6-5+;

> <INCHI_KEY>
FXGPMHVVTDSTIC-IPZCTEOASA-N

> <FORMULA>
C19H23N3O9S

> <MOLECULAR_WEIGHT>
469.47

> <EXACT_MASS>
469.115500507

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.09009714446826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethylguanidine; {[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxy}sulfonic acid

> <JCHEM_LOGP>
-0.04434890504112661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.203483222560314

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2554176436262825

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8307284052389994

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
87.9457

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.385   2.001   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.385   0.667   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.925   0.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.385  -0.667   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.385  -2.001   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -1.925  -0.667   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      21.771  -1.212   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      20.437  -0.442   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      21.207   0.892   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.667  -1.775   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      19.103   0.328   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.770  -0.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.436   0.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.102  -0.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.102  -1.982   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.768  -2.752   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.435  -1.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.435  -0.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.768   0.328   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.970   0.034   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.065  -1.212   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.525  -1.212   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.755  -2.545   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.755   0.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.215   0.122   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.445   1.456   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.215   2.790   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.445   4.123   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.755   2.790   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.525   4.123   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.525   1.456   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.970  -2.457   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    8                                                            
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
N,N-Dimethylguanidine; {[(e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxy}sulfonate	Generator
N,N-Dimethylguanidine; {[(e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxy}sulphonate	Generator
N,N-Dimethylguanidine; {[(e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₉H₂₃N₃O₉S

Average Mass

469.4700 Da

Monoisotopic Mass

469.11550 Da

IUPAC Name

N,N-dimethylguanidine; {[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxy}sulfonic acid

Traditional Name

[(E)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2H-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine

CAS Registry Number

Not Available

SMILES

CN(C)C(N)=N.OC(C1OC2=CC=C(\C=C\OS(O)(=O)=O)C=C2O1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C16H14O9S.C3H9N3/c17-11-3-2-10(8-12(11)18)15(19)16-24-13-4-1-9(7-14(13)25-16)5-6-23-26(20,21)22;1-6(2)3(4)5/h1-8,15-19H,(H,20,21,22);1-2H3,(H3,4,5)/b6-5+;

InChI Key

FXGPMHVVTDSTIC-IPZCTEOASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Guanidine
Secondary alcohol
Acetal
Oxacycle
Carboximidamide
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Imine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.044	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.95 m³·mol⁻¹	ChemAxon
Polarizability	36.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25033133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24878680

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine (NP0231301)

MOL for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)

3D MOL for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)

3D SDF for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)

3D-SDF for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)

PDB for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)

3D PDB for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)

SMILES for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)

INCHI for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)

Structure for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)

3D Structure for NP0231301 ([(1e)-2-{2-[(3,4-dihydroxyphenyl)(hydroxy)methyl]-2h-1,3-benzodioxol-5-yl}ethenyl]oxysulfonic acid; dimethylguanidine)