NP-MRD: Showing NP-Card for 3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide (NP0192745)

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Record Information

Version

2.0

Created at

2022-09-04 10:01:45 UTC

Updated at

2022-09-04 10:01:45 UTC

NP-MRD ID

NP0192745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide

Description

Purpureamine J belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on purpureamine J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212012D          

 34 35  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.0875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184  -16.0875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  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  1  0  0  0  0
 18 20  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 16 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  2  25   1  28  -1
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
   10.9911    1.8572   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2697    1.2584    0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9058    1.0471    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    1.4021   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    1.1683   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    0.5728    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    0.3392    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -0.9440   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -1.7854   -0.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868   -1.5742   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -1.2362   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -2.4498   -0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -0.4034    0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.4666    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -1.7639   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074   -1.7722    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -2.1876    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505   -2.2255    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.8044    3.0687 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -1.8312    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843   -1.9028    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -0.9592    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7764    0.3358    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6691    0.2673   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977    1.5365   -1.1879 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.1025    2.1962   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7528    2.3884   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0440    1.3142   -2.5270 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.7696   -1.4232   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -0.8964   -2.2863 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.3907   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.2185    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258    0.4521    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3491   -0.0744    3.0956 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.0425    1.2417   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0358    2.0156   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946    2.8457   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    1.8668   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723    1.4637   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    1.1833   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    0.5117    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752   -2.1923   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -2.8861   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -0.2334    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    0.3210   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -1.9803   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -2.5860    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -2.4969    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -0.8341    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973   -1.4781    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2138    1.0033    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221    0.8352    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3652   -0.5185   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7173   -0.0632   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9132    1.4652   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8638    2.7880    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4548    2.9274   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8505    1.8601   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9367    3.3189   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542    2.6628    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -1.0587   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525   -0.2459    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
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 16 17  2  0
 17 18  1  0
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 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 29  1  0
 29 30  1  0
 29 31  2  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 31 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 31 61  1  0
 32 62  1  0
M  CHG  2  25   1  28  -1
M  END


  Mrv1652309042212012D          

 34 35  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145  -12.7875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.0875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184  -16.0875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 16 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  2  25   1  28  -1
M  END
> <DATABASE_ID>
NP0192745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C\C(=N/O)C(O)=NCCC2=CC(Br)=C(OCCC[N+](C)(C)[O-])C(Br)=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C23H28Br3N3O5/c1-29(2,32)9-4-10-34-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(33-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20+

> <INCHI_KEY>
FRLHXVVWMAEBOU-VFCFBJKWSA-N

> <FORMULA>
C23H28Br3N3O5

> <MOLECULAR_WEIGHT>
666.205

> <EXACT_MASS>
662.95791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
57.49201299470216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2,6-dibromo-4-(2-{[(2E)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-N,N-dimethylpropanamine oxide

> <JCHEM_LOGP>
3.7523643071864656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.7694881542619

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.338616207007663

> <JCHEM_PKA_STRONGEST_BASIC>
4.4900142149892375

> <JCHEM_POLAR_SURFACE_AREA>
106.7

> <JCHEM_REFRACTIVITY>
143.86569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,6-dibromo-4-(2-{[(2E)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-N,N-dimethylpropanamine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.667 -16.940   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0       1.334 -23.870   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.001 -30.030   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0      -4.001 -31.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.541 -30.030   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.461 -30.030   0.000  0.00  0.00           O-1
HETATM   29  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   30 Br   UNK     0      -4.001 -23.870   0.000  0.00  0.00          Br+0
HETATM   31  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34 Br   UNK     0      -2.667  -9.240   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   20   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   16                                                       
CONECT   32    6   33                                                       
CONECT   33   32    3   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈Br₃N₃O₅

Average Mass

666.2050 Da

Monoisotopic Mass

662.95791 Da

IUPAC Name

3-[2,6-dibromo-4-(2-{[(2E)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-N,N-dimethylpropanamine oxide

Traditional Name

3-[2,6-dibromo-4-(2-{[(2E)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-N,N-dimethylpropanamine oxide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C\C(=N/O)C(O)=NCCC2=CC(Br)=C(OCCC[N+](C)(C)[O-])C(Br)=C2)C=C1Br

InChI Identifier

InChI=1S/C23H28Br3N3O5/c1-29(2,32)9-4-10-34-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(33-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20+

InChI Key

FRLHXVVWMAEBOU-VFCFBJKWSA-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Bromobenzene
Fatty amide
Aryl bromide
Monocyclic benzene moiety
Fatty acyl
Aryl halide
Ketoxime
Trialkyl amine oxide
Secondary carboxylic acid amide
Carboxamide group
Trisubstituted n-oxide
Oxime
N-oxide
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

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	3.75	ChemAxon
pKa (Strongest Acidic)	1.34	ChemAxon
pKa (Strongest Basic)	4.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.7 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	143.87 m³·mol⁻¹	ChemAxon
Polarizability	57.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00046336

Chemspider ID

10228128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6400896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide (NP0192745)

MOL for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)

3D MOL for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)

3D SDF for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)

3D-SDF for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)

PDB for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)

3D PDB for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)

SMILES for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)

INCHI for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)

Structure for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)

3D Structure for NP0192745 (3-[2,6-dibromo-4-(2-{[(2e)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]-n,n-dimethylpropanamine oxide)