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

C54H50N8O17S4 — CID 137194810

IUPAC7-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
SMILESCOc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(C(=O)Nc4ccc5c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc5c4)cc3)cc2OCCCS(=O)(=O)O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O
InChIInChI=1S/C54H50N8O17S4/c1-32-23-46(61-62-52-51(83(74,75)76)28-36-26-39(16-18-43(36)53(52)63)55-37-9-5-4-6-10-37)49(77-3)30-44(32)59-60-47-24-33(2)45(31-50(47)79-20-8-22-81(68,69)70)58-57-38-13-11-34(12-14-38)54(64)56-40-15-17-42-35(25-40)27-41(82(71,72)73)29-48(42)78-19-7-21-80(65,66)67/h4-6,9-18,23-31,55,63H,7-8,19-22H2,1-3H3,(H,56,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b58-57+,60-59+,62-61+
InChIKeyANEWPOVVRBBGEO-CMJAEPCSSA-N
MW1211.30 g/mol
LogP12.37
Rot. Bonds23

About 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

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 (PubChem CID 137194810) has the molecular formula C54H50N8O17S4 and a molecular weight of 1211.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID137194810
Molecular FormulaC54H50N8O17S4
Molecular Weight1211.30 g/mol
Exact Mass1210.22
IUPAC Name7-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
SMILESCOc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(C(=O)Nc4ccc5c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc5c4)cc3)cc2OCCCS(=O)(=O)O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O
InChIInChI=1S/C54H50N8O17S4/c1-32-23-46(61-62-52-51(83(74,75)76)28-36-26-39(16-18-43(36)53(52)63)55-37-9-5-4-6-10-37)49(77-3)30-44(32)59-60-47-24-33(2)45(31-50(47)79-20-8-22-81(68,69)70)58-57-38-13-11-34(12-14-38)54(64)56-40-15-17-42-35(25-40)27-41(82(71,72)73)29-48(42)78-19-7-21-80(65,66)67/h4-6,9-18,23-31,55,63H,7-8,19-22H2,1-3H3,(H,56,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b58-57+,60-59+,62-61+
InChIKeyANEWPOVVRBBGEO-CMJAEPCSSA-N
XLogP12.37
TPSA380.69 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001211.30
LogP ≤ 512.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-3-[[4-[[2,5-dimethoxy-4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200908
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
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
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
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
3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492470
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(C(=O)Nc4ccc5c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc5c4)cc3)cc2OCCCS(=O)(=O)O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O.
What is the InChIKey of 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?
The InChIKey is ANEWPOVVRBBGEO-CMJAEPCSSA-N. The full InChI is InChI=1S/C54H50N8O17S4/c1-32-23-46(61-62-52-51(83(74,75)76)28-36-26-39(16-18-43(36)53(52)63)55-37-9-5-4-6-10-37)49(77-3)30-44(32)59-60-47-24-33(2)45(31-50(47)79-20-8-22-81(68,69)70)58-57-38-13-11-34(12-14-38)54(64)56-40-15-17-42-35(25-40)27-41(82(71,72)73)29-48(42)78-19-7-21-80(65,66)67/h4-6,9-18,23-31,55,63H,7-8,19-22H2,1-3H3,(H,56,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b58-57+,60-59+,62-61+.
What are the key properties of 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?
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 has a molecular weight of 1211.30 g/mol, XLogP of 12.37, 23 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137194810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).