2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid

C39H30N8O13S2 — CID 135449663

IUPAC2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(NC(=O)c2ccc(/N=N/c3ccc(O)cc3O)cc2)c(S(=O)(=O)O)c1)Nc1ccc(NC(=O)c2ccc(/N=N/c3ccc(O)cc3O)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C39H30N8O13S2/c48-27-11-15-29(33(50)19-27)46-44-23-5-1-21(2-6-23)37(52)42-31-13-9-25(17-35(31)61(55,56)57)40-39(54)41-26-10-14-32(36(18-26)62(58,59)60)43-38(53)22-3-7-24(8-4-22)45-47-30-16-12-28(49)20-34(30)51/h1-20,48-51H,(H,42,52)(H,43,53)(H2,40,41,54)(H,55,56,57)(H,58,59,60)/b46-44+,47-45+
InChIKeyGRMHYWMHLDHJQF-NFAUJPPVSA-N
MW882.85 g/mol
LogP7.98
Rot. Bonds12

About 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid

2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid (PubChem CID 135449663) has the molecular formula C39H30N8O13S2 and a molecular weight of 882.85 g/mol. Its IUPAC name is 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid
PubChem CID135449663
Molecular FormulaC39H30N8O13S2
Molecular Weight882.85 g/mol
Exact Mass882.14
IUPAC Name2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid
SMILESO=C(Nc1ccc(NC(=O)c2ccc(/N=N/c3ccc(O)cc3O)cc2)c(S(=O)(=O)O)c1)Nc1ccc(NC(=O)c2ccc(/N=N/c3ccc(O)cc3O)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C39H30N8O13S2/c48-27-11-15-29(33(50)19-27)46-44-23-5-1-21(2-6-23)37(52)42-31-13-9-25(17-35(31)61(55,56)57)40-39(54)41-26-10-14-32(36(18-26)62(58,59)60)43-38(53)22-3-7-24(8-4-22)45-47-30-16-12-28(49)20-34(30)51/h1-20,48-51H,(H,42,52)(H,43,53)(H2,40,41,54)(H,55,56,57)(H,58,59,60)/b46-44+,47-45+
InChIKeyGRMHYWMHLDHJQF-NFAUJPPVSA-N
XLogP7.98
TPSA338.43 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500882.85
LogP ≤ 57.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 143586591
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312780
6-hydroxy-4-[[4-[[2-[4-[(7-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312698
N-(2,4-dihydroxyphenyl)-4-hydroxybenzamide
CID 171363826
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
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
4-[[8-amino-7-[[4-[4-[(4-amino-2-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
CID 142625509
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
2-acetamido-5-[(2-hydroxy-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 135764710

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid (CID 135449663) is 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid is O=C(Nc1ccc(NC(=O)c2ccc(/N=N/c3ccc(O)cc3O)cc2)c(S(=O)(=O)O)c1)Nc1ccc(NC(=O)c2ccc(/N=N/c3ccc(O)cc3O)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid?
The InChIKey is GRMHYWMHLDHJQF-NFAUJPPVSA-N. The full InChI is InChI=1S/C39H30N8O13S2/c48-27-11-15-29(33(50)19-27)46-44-23-5-1-21(2-6-23)37(52)42-31-13-9-25(17-35(31)61(55,56)57)40-39(54)41-26-10-14-32(36(18-26)62(58,59)60)43-38(53)22-3-7-24(8-4-22)45-47-30-16-12-28(49)20-34(30)51/h1-20,48-51H,(H,42,52)(H,43,53)(H2,40,41,54)(H,55,56,57)(H,58,59,60)/b46-44+,47-45+.
What are the key properties of 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid?
2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid has a molecular weight of 882.85 g/mol, XLogP of 7.98, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 135449663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).