2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid

C45H34N10O18S4 — CID 135995277

IUPAC2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C(=O)O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2ccc(/N=N/c3c(C)nn(-c4ccc5c(O)c(/N=N/c6ccccc6S(=O)(=O)O)c(S(=O)(=O)O)cc5c4)c3O)cc2c1O
InChIInChI=1S/C45H34N10O18S4/c1-21-14-34(35(73-3)20-33(21)49-47-31-13-11-27(74(61,62)63)19-30(31)45(59)60)50-53-41-37(76(67,68)69)16-23-8-9-25(18-29(23)43(41)57)46-51-39-22(2)54-55(44(39)58)26-10-12-28-24(15-26)17-38(77(70,71)72)40(42(28)56)52-48-32-6-4-5-7-36(32)75(64,65)66/h4-20,56-58H,1-3H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b49-47+,51-46+,52-48+,53-50+
InChIKeyCPEAQCWWKPKJIH-NSNTYXMISA-N
MW1131.09 g/mol
LogP10.27
Rot. Bonds15

About 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid

2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid (PubChem CID 135995277) has the molecular formula C45H34N10O18S4 and a molecular weight of 1131.09 g/mol. Its IUPAC name is 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid
PubChem CID135995277
Molecular FormulaC45H34N10O18S4
Molecular Weight1131.09 g/mol
Exact Mass1130.09
IUPAC Name2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C(=O)O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2ccc(/N=N/c3c(C)nn(-c4ccc5c(O)c(/N=N/c6ccccc6S(=O)(=O)O)c(S(=O)(=O)O)cc5c4)c3O)cc2c1O
InChIInChI=1S/C45H34N10O18S4/c1-21-14-34(35(73-3)20-33(21)49-47-31-13-11-27(74(61,62)63)19-30(31)45(59)60)50-53-41-37(76(67,68)69)16-23-8-9-25(18-29(23)43(41)57)46-51-39-22(2)54-55(44(39)58)26-10-12-28-24(15-26)17-38(77(70,71)72)40(42(28)56)52-48-32-6-4-5-7-36(32)75(64,65)66/h4-20,56-58H,1-3H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b49-47+,51-46+,52-48+,53-50+
InChIKeyCPEAQCWWKPKJIH-NSNTYXMISA-N
XLogP10.27
TPSA441.40 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.09
LogP ≤ 510.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid 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

2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid
CID 135995272
2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
CID 135995261
1-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-4-[(4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
CID 135995265
2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200952
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
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-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 136638492
2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid
CID 136618008
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419
2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 135995291
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid?
The IUPAC name of 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid (CID 135995277) is 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid.
What is the SMILES notation for 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid?
The canonical SMILES for 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C(=O)O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2ccc(/N=N/c3c(C)nn(-c4ccc5c(O)c(/N=N/c6ccccc6S(=O)(=O)O)c(S(=O)(=O)O)cc5c4)c3O)cc2c1O.
What is the InChIKey of 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid?
The InChIKey is CPEAQCWWKPKJIH-NSNTYXMISA-N. The full InChI is InChI=1S/C45H34N10O18S4/c1-21-14-34(35(73-3)20-33(21)49-47-31-13-11-27(74(61,62)63)19-30(31)45(59)60)50-53-41-37(76(67,68)69)16-23-8-9-25(18-29(23)43(41)57)46-51-39-22(2)54-55(44(39)58)26-10-12-28-24(15-26)17-38(77(70,71)72)40(42(28)56)52-48-32-6-4-5-7-36(32)75(64,65)66/h4-20,56-58H,1-3H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b49-47+,51-46+,52-48+,53-50+.
What are the key properties of 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid?
2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid has a molecular weight of 1131.09 g/mol, XLogP of 10.27, 15 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid is sourced from PubChem (CID 135995277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).