disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate

C37H25N7Na2O9S — CID 136814779

IUPACdisodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
SMILESNc1ccc(/C(O)=N/c2ccc3c([O-])c(/N=N/c4ccc(/N=C(\O)c5ccc(/N=N/c6ccc([O-])c(C(=O)O)c6)cc5)cc4)c(S(=O)(=O)O)cc3c2)cc1.[Na+].[Na+]
InChIInChI=1S/C37H27N7O9S.2Na/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50;;/h1-19,45-46H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53);;/q;2*+1/p-2/b43-41+,44-42+;;
InChIKeyILDOEHXARNMTNN-KNZLDKEQSA-L
MW789.69 g/mol
LogP1.63
Rot. Bonds10

About disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate

disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate (PubChem CID 136814779) has the molecular formula C37H25N7Na2O9S and a molecular weight of 789.69 g/mol. Its IUPAC name is disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate.

Molecular Properties

Compound Namedisodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
PubChem CID136814779
Molecular FormulaC37H25N7Na2O9S
Molecular Weight789.69 g/mol
Exact Mass789.12
IUPAC Namedisodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
SMILESNc1ccc(/C(O)=N/c2ccc3c([O-])c(/N=N/c4ccc(/N=C(\O)c5ccc(/N=N/c6ccc([O-])c(C(=O)O)c6)cc5)cc4)c(S(=O)(=O)O)cc3c2)cc1.[Na+].[Na+]
InChIInChI=1S/C37H27N7O9S.2Na/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50;;/h1-19,45-46H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53);;/q;2*+1/p-2/b43-41+,44-42+;;
InChIKeyILDOEHXARNMTNN-KNZLDKEQSA-L
XLogP1.63
TPSA278.43 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.69
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 136775132
5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136814778
disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 136825537
4-amino-N-[5-hydroxy-6-[[4-[[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]carbamoyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzenecarboximidic acid
CID 136775129
disodium;7-amino-3-[[6-[(5-carboxy-3-pyridinyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 136747730
1-N,4-N-bis[5-hydroxy-6-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]benzene-1,4-dicarboximidic acid
CID 136825532
CID 170843264
CID 170843264
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
trisodium;7-[[7-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-oxido-6-sulfonaphthalen-2-yl]diazenyl]-8-hydroxy-5-sulfonaphthalen-1-olate
CID 136694690
CID 137180855
CID 137180855
disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227787
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459

Frequently Asked Questions

What is the IUPAC name of disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The IUPAC name of disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate (CID 136814779) is disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate.
What is the SMILES notation for disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The canonical SMILES for disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate is Nc1ccc(/C(O)=N/c2ccc3c([O-])c(/N=N/c4ccc(/N=C(\O)c5ccc(/N=N/c6ccc([O-])c(C(=O)O)c6)cc5)cc4)c(S(=O)(=O)O)cc3c2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
The InChIKey is ILDOEHXARNMTNN-KNZLDKEQSA-L. The full InChI is InChI=1S/C37H27N7O9S.2Na/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50;;/h1-19,45-46H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53);;/q;2*+1/p-2/b43-41+,44-42+;;.
What are the key properties of disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate?
disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate has a molecular weight of 789.69 g/mol, XLogP of 1.63, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate is sourced from PubChem (CID 136814779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).