NP-MRD: Showing NP-Card for n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid (NP0181718)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 20:17:28 UTC

Updated at

2022-09-03 20:17:29 UTC

NP-MRD ID

NP0181718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid

Description

N-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515412D          

 26 25  0  0  0  0            999 V2000
   12.7579    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
   -8.1382   -1.7777   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7444   -0.8346   -0.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6977   -0.3897   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2299    0.9212   -1.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -1.2273   -2.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -1.0406   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -1.6099   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -1.4750   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -0.1928    0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1359    0.6941    1.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    0.5977    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564    1.7636    2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -0.3189    1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    0.5630   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    0.4952   -1.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.4732   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.9294    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -0.0796   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -0.5305    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -1.5477   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -1.0217   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -0.2309   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    0.9706   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    1.5502    0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    0.7518    0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    0.3162   -0.1128 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5539    0.3784    1.9018 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286   -0.2282    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229    1.4601   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876    1.3734   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3528   -1.8351   -2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622   -1.5922   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.0359   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -2.7886   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798   -1.7467   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -2.0907   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283   -2.0917    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.5718    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.5935    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    1.7118    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.8190    3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    2.6463    1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    2.3488    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    1.9929   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    0.5854    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    1.8149    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -0.9871   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    0.3537   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    0.4056    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -0.9212    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -2.3906   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -2.0085    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -1.9315   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -0.4651   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -0.9459   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.0646   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.7433   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.7427    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891    2.4682   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550    0.9602   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -0.6531   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  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  2  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 10 39  1  0
  9 38  1  1
  8 36  1  0
  8 37  1  0
  7 34  1  0
  7 35  1  0
  6 32  1  0
  6 33  1  0
  5 31  1  0
  4 29  1  0
  4 30  1  0
  2  1  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 27 28  1  0
M  END


  Mrv1533004241515412D          

 26 25  0  0  0  0            999 V2000
   12.7579    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC(CCCNC(N)=N)C(=O)CCCCCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)

> <INCHI_KEY>
OFODYLDIASSKRR-UHFFFAOYSA-N

> <FORMULA>
C17H35N7O2

> <MOLECULAR_WEIGHT>
369.514

> <EXACT_MASS>
369.285223395

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10762776539303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)acetamide

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.05055307787353713

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.57737222414023

> <JCHEM_PKA_STRONGEST_BASIC>
12.471227024561664

> <JCHEM_POLAR_SURFACE_AREA>
169.97

> <JCHEM_REFRACTIVITY>
123.45169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      23.815  15.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.815  13.749   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      22.481  12.979   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      25.148  12.979   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      19.814  11.439   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      17.146  11.439   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      18.480   9.129   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      26.482   9.129   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      38.485  11.439   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      41.153  11.439   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      39.819   9.129   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
N-(1,13-Dicarbamimidamido-5-oxotridecan-4-yl)ethanimidate	Generator

Chemical Formula

C₁₇H₃₅N₇O₂

Average Mass

369.5140 Da

Monoisotopic Mass

369.28522 Da

IUPAC Name

N-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)acetamide

Traditional Name

N-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CCCNC(N)=N)C(=O)CCCCCCCCNC(N)=N

InChI Identifier

InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)

InChI Key

OFODYLDIASSKRR-UHFFFAOYSA-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 acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Substituents

Acetamide
Secondary carboxylic acid amide
Ketone
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.24	ALOGPS
logP	-0.051	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	12.47	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.97 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	123.45 m³·mol⁻¹	ChemAxon
Polarizability	43.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10248541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid (NP0181718)

MOL for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)

3D MOL for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)

3D SDF for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)

3D-SDF for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)

PDB for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)

3D PDB for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)

SMILES for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)

INCHI for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)

Structure for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)

3D Structure for NP0181718 (n-(1,13-dicarbamimidamido-5-oxotridecan-4-yl)ethanimidic acid)