Np mrd loader

Showing NP-Card for Fast green FCF calcium salt (NP0334901)

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Record Information
Version2.0
Created at2024-09-10 23:00:00 UTC
Updated at2024-09-10 23:00:00 UTC
NP-MRD IDNP0334901
Secondary Accession NumbersNone
Natural Product Identification
Common NameFast green FCF calcium salt
DescriptionFast green FCF calcium salt belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Fast green FCF calcium salt is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334901 (Fast green FCF calcium salt)


  Mrv0541 02241207442D          

 53 56  0  0  0  0            999 V2000
    1.0717   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    3.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2924    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -3.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -3.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -2.0073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -1.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -2.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    3.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    4.1796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    4.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    4.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    1.0875    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 31  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
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  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 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  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
 19 50  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
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 46  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 45 46  2  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  CHG  2  21   1  53   2
M  END
Download

3D MOL for NP0334901 (Fast green FCF calcium salt)

Download
3D SDF for NP0334901 (Fast green FCF calcium salt)

  Mrv0541 02241207442D          

 53 56  0  0  0  0            999 V2000
    1.0717   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    3.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2924    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -3.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5003   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -3.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -2.0073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162   -1.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412   -2.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    3.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    4.1796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    4.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    4.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    1.0875    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 31  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
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  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 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  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
 19 50  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
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 46  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 45 46  2  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  CHG  2  21   1  53   2
M  END
> <DATABASE_ID>
NP0334901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ca++].CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O10S3.Ca/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);/q;+2/p+1

> <INCHI_KEY>
GBDDRWBKNXBKJE-UHFFFAOYSA-O

> <FORMULA>
C37H37CaN2O10S3

> <MOLECULAR_WEIGHT>
805.97

> <EXACT_MASS>
805.123623639

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
79.22615182789923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

> <JCHEM_LOGP>
2.9709745198128505

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8765598287160232

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3810909260468796

> <JCHEM_PKA_STRONGEST_BASIC>
3.5250192552097626

> <JCHEM_POLAR_SURFACE_AREA>
189.58999999999995

> <JCHEM_REFRACTIVITY>
224.14610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
calcium N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334901 (Fast green FCF calcium salt)
Download
PDB for NP0334901 (Fast green FCF calcium salt)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.001  -6.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.666  -6.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.666  -6.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666  -4.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.666  -3.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001  -4.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.666  -1.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.666   0.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001   0.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.335   0.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.335  -1.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001  -2.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.001  -3.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.667   5.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.335   4.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.001   5.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.001   7.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.335   7.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.667   7.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.335   3.182   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.001   2.412   0.000  0.00  0.00           N+1
HETATM   22  C   UNK     0      -0.666   3.182   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.666   2.412   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.002  -3.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.667  -4.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.335  -3.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.335  -2.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.667  -1.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.002  -2.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.667  -6.057   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.335  -6.827   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.335  -8.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.001  -9.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.335  -6.057   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.335  -4.517   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.667  -3.747   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.002  -4.517   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.002  -6.057   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.667  -6.827   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.334  -6.827   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.668  -0.667   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0       7.334  -1.437   0.000  0.00  0.00           S+0
HETATM   43  O   UNK     0       6.564  -0.103   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.104  -2.772   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.668  -2.977   0.000  0.00  0.00           O+0
HETATM   46  S   UNK     0      -7.334  -3.747   0.000  0.00  0.00           S+0
HETATM   47  O   UNK     0      -6.564  -2.412   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.104  -5.082   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.772   6.467   0.000  0.00  0.00           O+0
HETATM   50  S   UNK     0      -6.002   7.802   0.000  0.00  0.00           S+0
HETATM   51  O   UNK     0      -7.334   8.572   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.232   9.137   0.000  0.00  0.00           O+0
HETATM   53 Ca   UNK     0      -7.272   2.030   0.000  0.00  0.00          Ca+2
CONECT    1    2    6   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8   12                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13    4   12   35                                                  
CONECT   14   15   19                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   50                                                  
CONECT   20   15   21                                                       
CONECT   21    9   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   25   29                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   24   28   42                                                  
CONECT   30   25   31                                                       
CONECT   31    1   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35   39                                                       
CONECT   35   13   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38                                                            
CONECT   41   42                                                            
CONECT   42   29   41   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   46                                                            
CONECT   46   37   45   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   50                                                            
CONECT   50   19   49   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

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3D PDB for NP0334901 (Fast green FCF calcium salt)
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SMILES for NP0334901 (Fast green FCF calcium salt)
[Ca++].CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O
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INCHI for NP0334901 (Fast green FCF calcium salt)
InChI=1S/C37H36N2O10S3.Ca/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);/q;+2/p+1
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View in JSmol
SynonymsNot Available
Chemical FormulaC37H37CaN2O10S3
Average Mass805.9700 Da
Monoisotopic Mass805.12362 Da
IUPAC Namecalcium N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium
Traditional Namecalcium N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium
CAS Registry NumberNot Available
SMILES
[Ca++].CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C37H36N2O10S3.Ca/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);/q;+2/p+1
InChI KeyGBDDRWBKNXBKJE-UHFFFAOYSA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylmethylamines  
Direct ParentPhenylbenzamines  
Alternative Parents
Substituents
  • Phenylbenzamine
    • 

  • Diphenylmethane
    • 

  • Benzenesulfonate
    • 

  • Arylsulfonic acid or derivatives
    • 

  • 1-sulfo,2-unsubstituted aromatic compound
    • 

  • Benzenesulfonyl group
    • 

  • Benzylamine
    • 

  • Tertiary aliphatic/aromatic amine
    • 

  • Dialkylarylamine
    • 

  • Aniline or substituted anilines
    • 

  • Aralkylamine
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Azomethine
    • 

  • Secondary ketimine
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organosulfonic acid
    • 

  • Sulfonyl
    • 

  • Tertiary amine
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Organic cation
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.97ChemAxon
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)3.53ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area189.59 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity224.15 m³·mol⁻¹ChemAxon
Polarizability79.23 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0039224  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018756  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available