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

C41H31N7O10S2 — CID 136775129

IUPAC4-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
SMILESCc1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(NC(=O)c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(/N=C(\O)c7ccc(N)cc7)ccc6c5O)cc4)cc3c2O)cc1
InChIInChI=1S/C41H31N7O10S2/c1-22-2-11-28(12-3-22)45-48-37-34(59(53,54)55)19-25-8-15-31(21-33(25)39(37)50)44-41(52)24-6-13-29(14-7-24)46-47-36-35(60(56,57)58)20-26-18-30(16-17-32(26)38(36)49)43-40(51)23-4-9-27(42)10-5-23/h2-21,49-50H,42H2,1H3,(H,43,51)(H,44,52)(H,53,54,55)(H,56,57,58)/b47-46+,48-45+
InChIKeyYSJBWBWKEVYDKD-YSZSAQRYSA-N
MW845.87 g/mol
LogP9.51
Rot. Bonds10

About 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

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 (PubChem CID 136775129) has the molecular formula C41H31N7O10S2 and a molecular weight of 845.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID136775129
Molecular FormulaC41H31N7O10S2
Molecular Weight845.87 g/mol
Exact Mass845.16
IUPAC Name4-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
SMILESCc1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(NC(=O)c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(/N=C(\O)c7ccc(N)cc7)ccc6c5O)cc4)cc3c2O)cc1
InChIInChI=1S/C41H31N7O10S2/c1-22-2-11-28(12-3-22)45-48-37-34(59(53,54)55)19-25-8-15-31(21-33(25)39(37)50)44-41(52)24-6-13-29(14-7-24)46-47-36-35(60(56,57)58)20-26-18-30(16-17-32(26)38(36)49)43-40(51)23-4-9-27(42)10-5-23/h2-21,49-50H,42H2,1H3,(H,43,51)(H,44,52)(H,53,54,55)(H,56,57,58)/b47-46+,48-45+
InChIKeyYSJBWBWKEVYDKD-YSZSAQRYSA-N
XLogP9.51
TPSA286.35 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.87
LogP ≤ 59.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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 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 with MolForge

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Related Compounds

1-N,4-N-bis[5-hydroxy-6-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]benzene-1,4-dicarboximidic acid
CID 136825532
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
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
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
1-N,3-N-bis[8-hydroxy-7-[(4-methylphenyl)diazenyl]-6-sulfonaphthalen-2-yl]benzene-1,3-dicarboximidic acid
CID 136825525
CID 170843193
CID 170843193
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514
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
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[3-methyl-4-[[4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194789
CID 170843264
CID 170843264
7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200653
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3ccc(NC(=O)c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(/N=C(\O)c7ccc(N)cc7)ccc6c5O)cc4)cc3c2O)cc1.
What is the InChIKey of 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?
The InChIKey is YSJBWBWKEVYDKD-YSZSAQRYSA-N. The full InChI is InChI=1S/C41H31N7O10S2/c1-22-2-11-28(12-3-22)45-48-37-34(59(53,54)55)19-25-8-15-31(21-33(25)39(37)50)44-41(52)24-6-13-29(14-7-24)46-47-36-35(60(56,57)58)20-26-18-30(16-17-32(26)38(36)49)43-40(51)23-4-9-27(42)10-5-23/h2-21,49-50H,42H2,1H3,(H,43,51)(H,44,52)(H,53,54,55)(H,56,57,58)/b47-46+,48-45+.
What are the key properties of 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?
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 has a molecular weight of 845.87 g/mol, XLogP of 9.51, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136775129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).