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

C44H37N7O13S3 — CID 137194789

IUPAC7-[(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
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)ccc1/N=N/c1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)c3c2)cc1
InChIInChI=1S/C44H37N7O13S3/c1-25-19-34(49-51-41-40(67(61,62)63)22-29-20-32(13-15-36(29)42(41)52)46-43(53)26-3-8-30(45)9-4-26)14-16-38(25)50-48-31-10-5-27(6-11-31)44(54)47-33-12-7-28-21-35(66(58,59)60)24-39(37(28)23-33)64-17-2-18-65(55,56)57/h3-16,19-24,52H,2,17-18,45H2,1H3,(H,46,53)(H,47,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b50-48+,51-49+
InChIKeyZZZXNTUNHIWHGX-BSLTZQBWSA-N
MW968.02 g/mol
LogP9.07
Rot. Bonds15

About 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

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 (PubChem CID 137194789) has the molecular formula C44H37N7O13S3 and a molecular weight of 968.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID137194789
Molecular FormulaC44H37N7O13S3
Molecular Weight968.02 g/mol
Exact Mass967.16
IUPAC Name7-[(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
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)ccc1/N=N/c1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)c3c2)cc1
InChIInChI=1S/C44H37N7O13S3/c1-25-19-34(49-51-41-40(67(61,62)63)22-29-20-32(13-15-36(29)42(41)52)46-43(53)26-3-8-30(45)9-4-26)14-16-38(25)50-48-31-10-5-27(6-11-31)44(54)47-33-12-7-28-21-35(66(58,59)60)24-39(37(28)23-33)64-17-2-18-65(55,56)57/h3-16,19-24,52H,2,17-18,45H2,1H3,(H,46,53)(H,47,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b50-48+,51-49+
InChIKeyZZZXNTUNHIWHGX-BSLTZQBWSA-N
XLogP9.07
TPSA326.23 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500968.02
LogP ≤ 59.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194763
3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137194809
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194770
3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194785
6-[(4-aminobenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 126503731
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[5-methyl-2-(3-sulfopropoxy)-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194810
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
7-[[4-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoyl]amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 144937665
3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-3-methoxyphenyl]diazenyl]-3-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194751
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)ccc1/N=N/c1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(OCCCS(=O)(=O)O)c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is ZZZXNTUNHIWHGX-BSLTZQBWSA-N. The full InChI is InChI=1S/C44H37N7O13S3/c1-25-19-34(49-51-41-40(67(61,62)63)22-29-20-32(13-15-36(29)42(41)52)46-43(53)26-3-8-30(45)9-4-26)14-16-38(25)50-48-31-10-5-27(6-11-31)44(54)47-33-12-7-28-21-35(66(58,59)60)24-39(37(28)23-33)64-17-2-18-65(55,56)57/h3-16,19-24,52H,2,17-18,45H2,1H3,(H,46,53)(H,47,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b50-48+,51-49+.
What are the key properties of 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?
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 has a molecular weight of 968.02 g/mol, XLogP of 9.07, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137194789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).