7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C38H32N8O5S — CID 143799559

IUPAC7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3cc(C)c(/N=N/c4c(S(=O)(=O)O)cc5cc(NC(=O)c6ccc(N)cc6)ccc5c4O)cc3C)cc2)cc1
InChIInChI=1S/C38H32N8O5S/c1-22-4-10-28(11-5-22)41-42-29-12-14-30(15-13-29)43-44-33-18-24(3)34(19-23(33)2)45-46-36-35(52(49,50)51)21-26-20-31(16-17-32(26)37(36)47)40-38(48)25-6-8-27(39)9-7-25/h4-21,47H,39H2,1-3H3,(H,40,48)(H,49,50,51)/b42-41+,44-43+,46-45+
InChIKeyKPSYYEBYSHQSOQ-NOGTXXKZSA-N
MW712.79 g/mol
LogP10.80
Rot. Bonds9

About 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 143799559) has the molecular formula C38H32N8O5S and a molecular weight of 712.79 g/mol. Its IUPAC name is 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID143799559
Molecular FormulaC38H32N8O5S
Molecular Weight712.79 g/mol
Exact Mass712.22
IUPAC Name7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3cc(C)c(/N=N/c4c(S(=O)(=O)O)cc5cc(NC(=O)c6ccc(N)cc6)ccc5c4O)cc3C)cc2)cc1
InChIInChI=1S/C38H32N8O5S/c1-22-4-10-28(11-5-22)41-42-29-12-14-30(15-13-29)43-44-33-18-24(3)34(19-23(33)2)45-46-36-35(52(49,50)51)21-26-20-31(16-17-32(26)37(36)47)40-38(48)25-6-8-27(39)9-7-25/h4-21,47H,39H2,1-3H3,(H,40,48)(H,49,50,51)/b42-41+,44-43+,46-45+
InChIKeyKPSYYEBYSHQSOQ-NOGTXXKZSA-N
XLogP10.80
TPSA203.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 510.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200653
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
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
CID 170843193
CID 170843193
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
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
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
CID 170845603
CID 170845603
2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid
CID 136612883
7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200938
sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666463

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 143799559) is 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2ccc(/N=N/c3cc(C)c(/N=N/c4c(S(=O)(=O)O)cc5cc(NC(=O)c6ccc(N)cc6)ccc5c4O)cc3C)cc2)cc1.
What is the InChIKey of 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is KPSYYEBYSHQSOQ-NOGTXXKZSA-N. The full InChI is InChI=1S/C38H32N8O5S/c1-22-4-10-28(11-5-22)41-42-29-12-14-30(15-13-29)43-44-33-18-24(3)34(19-23(33)2)45-46-36-35(52(49,50)51)21-26-20-31(16-17-32(26)37(36)47)40-38(48)25-6-8-27(39)9-7-25/h4-21,47H,39H2,1-3H3,(H,40,48)(H,49,50,51)/b42-41+,44-43+,46-45+.
What are the key properties of 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 712.79 g/mol, XLogP of 10.80, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 143799559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).