2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid

C43H30N6O23S6 — CID 59547409

IUPAC2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid
SMILESCS(=O)(=O)c1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(NC(=O)c4ccc(C(=O)Nc5ccc(/N=N/c6cc(S(=O)(=O)O)c7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)cc5C(=O)O)cc4)c(C(=O)O)c3)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C43H30N6O23S6/c1-73(56,57)26-16-30-28(38(18-26)77(67,68)69)12-24(14-36(30)75(61,62)63)48-46-22-6-8-34(32(10-22)42(52)53)44-40(50)20-2-4-21(5-3-20)41(51)45-35-9-7-23(11-33(35)43(54)55)47-49-25-13-29-31(37(15-25)76(64,65)66)17-27(74(58,59)60)19-39(29)78(70,71)72/h2-19H,1H3,(H,44,50)(H,45,51)(H,52,53)(H,54,55)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b48-46+,49-47+
InChIKeyJTNMMPAWGIISIU-ROHDNENLSA-N
MW1191.13 g/mol
LogP6.36
Rot. Bonds16

About 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid

2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid (PubChem CID 59547409) has the molecular formula C43H30N6O23S6 and a molecular weight of 1191.13 g/mol. Its IUPAC name is 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid
PubChem CID59547409
Molecular FormulaC43H30N6O23S6
Molecular Weight1191.13 g/mol
Exact Mass1189.97
IUPAC Name2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid
SMILESCS(=O)(=O)c1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(NC(=O)c4ccc(C(=O)Nc5ccc(/N=N/c6cc(S(=O)(=O)O)c7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)cc5C(=O)O)cc4)c(C(=O)O)c3)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C43H30N6O23S6/c1-73(56,57)26-16-30-28(38(18-26)77(67,68)69)12-24(14-36(30)75(61,62)63)48-46-22-6-8-34(32(10-22)42(52)53)44-40(50)20-2-4-21(5-3-20)41(51)45-35-9-7-23(11-33(35)43(54)55)47-49-25-13-29-31(37(15-25)76(64,65)66)17-27(74(58,59)60)19-39(29)78(70,71)72/h2-19H,1H3,(H,44,50)(H,45,51)(H,52,53)(H,54,55)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b48-46+,49-47+
InChIKeyJTNMMPAWGIISIU-ROHDNENLSA-N
XLogP6.36
TPSA488.23 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001191.13
LogP ≤ 56.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic 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-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 59547412
6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate
CID 89289285
2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136652651
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
CID 170845603
CID 170845603
8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 143586591
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136855518
7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89274719
7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 136784926
CID 170840867
CID 170840867
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid (CID 59547409) is 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid is CS(=O)(=O)c1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(NC(=O)c4ccc(C(=O)Nc5ccc(/N=N/c6cc(S(=O)(=O)O)c7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)cc5C(=O)O)cc4)c(C(=O)O)c3)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid?
The InChIKey is JTNMMPAWGIISIU-ROHDNENLSA-N. The full InChI is InChI=1S/C43H30N6O23S6/c1-73(56,57)26-16-30-28(38(18-26)77(67,68)69)12-24(14-36(30)75(61,62)63)48-46-22-6-8-34(32(10-22)42(52)53)44-40(50)20-2-4-21(5-3-20)41(51)45-35-9-7-23(11-33(35)43(54)55)47-49-25-13-29-31(37(15-25)76(64,65)66)17-27(74(58,59)60)19-39(29)78(70,71)72/h2-19H,1H3,(H,44,50)(H,45,51)(H,52,53)(H,54,55)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/b48-46+,49-47+.
What are the key properties of 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid?
2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid has a molecular weight of 1191.13 g/mol, XLogP of 6.36, 16 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 59547409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).