3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

C38H36N10O16S4 — CID 89254829

About 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (PubChem CID 89254829) has the molecular formula C38H36N10O16S4 and a molecular weight of 1017.03 g/mol. Its IUPAC name is 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• PubChem CID: 89254829
• Molecular Formula: C38H36N10O16S4
• Molecular Weight: 1017.03 g/mol
• Exact Mass: 1016.12
• IUPAC Name: 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• SMILES: C=C(Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c(/N=N/c3c(N)c(/N=N/c4ccc(C)cc4)c(N)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c3C(=O)O)cc2CO)cc1)OS(=O)(=O)O
• InChI: InChI=1S/C38H36N10O16S4/c1-21-3-7-25(8-4-21)43-48-37-33(39)35(46-42-27-11-13-28(14-12-27)65(52,53)16-15-63-67(57,58)59)32(38(50)51)36(34(37)40)47-45-30-18-24(20-49)29(19-31(30)66(54,55)56)44-41-26-9-5-23(6-10-26)17-22(2)64-68(60,61)62/h3-14,18-19,49H,2,15-17,20,39-40H2,1H3,(H,50,51)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b44-41+,46-42+,47-45+,48-43+
• InChIKey: FGMKPXNYMIXFRB-NRSGCUHLSA-N
• XLogP: 7.73
• TPSA: 424.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.03
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The IUPAC name of 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (CID 89254829) is 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The canonical SMILES for 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is C=C(Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c(/N=N/c3c(N)c(/N=N/c4ccc(C)cc4)c(N)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c3C(=O)O)cc2CO)cc1)OS(=O)(=O)O.

What is the InChIKey of 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The InChIKey is FGMKPXNYMIXFRB-NRSGCUHLSA-N. The full InChI is InChI=1S/C38H36N10O16S4/c1-21-3-7-25(8-4-21)43-48-37-33(39)35(46-42-27-11-13-28(14-12-27)65(52,53)16-15-63-67(57,58)59)32(38(50)51)36(34(37)40)47-45-30-18-24(20-49)29(19-31(30)66(54,55)56)44-41-26-9-5-23(6-10-26)17-22(2)64-68(60,61)62/h3-14,18-19,49H,2,15-17,20,39-40H2,1H3,(H,50,51)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b44-41+,46-42+,47-45+,48-43+.

What are the key properties of 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid has a molecular weight of 1017.03 g/mol, XLogP of 7.73, 20 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-2-[[5-(hydroxymethyl)-2-sulfo-4-[[4-(2-sulfooxyprop-2-enyl)phenyl]diazenyl]phenyl]diazenyl]-4-[(4-methylphenyl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 89254829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).