NP-MRD: Showing NP-Card for 4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid (NP0249713)

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Record Information

Version

2.0

Created at

2022-09-07 12:21:32 UTC

Updated at

2022-09-07 12:21:32 UTC

NP-MRD ID

NP0249713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid

Description

4-Amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group. 4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid is found in Curcuma longa. Based on a literature review very few articles have been published on 4-amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214212D          

 46 51  0  0  0  0            999 V2000
   10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2 46  2  0  0  0  0
 41 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072214212D          

 46 51  0  0  0  0            999 V2000
   10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   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
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8921   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  2  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  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  2  0  0  0  0
 23 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
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  2  0  0  0  0
 10 32  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6 34  1  0  0  0  0
  3 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 36 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
  2 46  2  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2C=CC=CC2=C(C=C1\N=N\C1=CC=C(C=C1)C1=CC=C(C=C1)\N=N\C1=CC(=C2C=CC=CC2=C1N)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+

> <INCHI_KEY>
HFHIDKQMGIGARX-ATXIYDNESA-N

> <FORMULA>
C32H24N6O6S2

> <MOLECULAR_WEIGHT>
652.7

> <EXACT_MASS>
652.119874865

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
68.78607852146698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid

> <JCHEM_LOGP>
3.5718572427207262

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.4872973772576694

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.141970184571307

> <JCHEM_PKA_STRONGEST_BASIC>
0.44821031728210514

> <JCHEM_POLAR_SURFACE_AREA>
210.21999999999997

> <JCHEM_REFRACTIVITY>
183.37839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  N   UNK     0      20.005 -11.550   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      17.338 -10.010   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      17.338 -11.550   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.002 -16.940   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       8.002 -18.480   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       5.335 -23.100   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0       5.335 -24.640   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.795 -23.100   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.875 -23.100   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.335 -16.940   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   37  S   UNK     0      20.005  -5.390   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      21.545  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.465  -5.390   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   16   30                                                  
CONECT   30   29                                                            
CONECT   31   13   32                                                       
CONECT   32   31   10                                                       
CONECT   33    9   34                                                       
CONECT   34   33    6                                                       
CONECT   35    3   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   36   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    2   41                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
4-Amino-3-[(e)-2-{4'-[(e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonate	Generator
4-Amino-3-[(e)-2-{4'-[(e)-2-(1-amino-4-sulphonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulphonate	Generator
4-Amino-3-[(e)-2-{4'-[(e)-2-(1-amino-4-sulphonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulphonic acid	Generator

Chemical Formula

C₃₂H₂₄N₆O₆S₂

Average Mass

652.7000 Da

Monoisotopic Mass

652.11987 Da

IUPAC Name

4-amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid

Traditional Name

4-amino-3-[(E)-2-{4'-[(E)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C2C=CC=CC2=C(C=C1\N=N\C1=CC=C(C=C1)C1=CC=C(C=C1)\N=N\C1=CC(=C2C=CC=CC2=C1N)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+

InChI Key

HFHIDKQMGIGARX-ATXIYDNESA-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

Species Name	Source	Reference
Curcuma longa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Benzidines

Alternative Parents

Substituents

Benzidine
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.57	ChemAxon
pKa (Strongest Acidic)	-4.1	ChemAxon
pKa (Strongest Basic)	0.45	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	183.38 m³·mol⁻¹	ChemAxon
Polarizability	68.79 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid (NP0249713)

MOL for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)

3D MOL for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)

3D SDF for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)

3D-SDF for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)

PDB for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)

3D PDB for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)

SMILES for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)

INCHI for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)

Structure for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)

3D Structure for NP0249713 (4-amino-3-[(1e)-2-{4'-[(1e)-2-(1-amino-4-sulfonaphthalen-2-yl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl]naphthalene-1-sulfonic acid)