4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid

C29H24N8O10S2 — CID 154602872

About 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid

4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid (PubChem CID 154602872) has the molecular formula C29H24N8O10S2 and a molecular weight of 708.69 g/mol. Its IUPAC name is 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid
• PubChem CID: 154602872
• Molecular Formula: C29H24N8O10S2
• Molecular Weight: 708.69 g/mol
• Exact Mass: 708.11
• IUPAC Name: 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid
• SMILES: C=CS(=O)(=O)c1ccc(/N=N/c2ccc(/N=N/c3c(O)cc(C(=O)O)c(/N=N/c4ccc(C)cc4)c3O)cc2NC(N)=O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C29H24N8O10S2/c1-3-48(43,44)18-9-11-21(24(13-18)49(45,46)47)35-34-20-10-8-17(12-22(20)31-29(30)42)33-37-26-23(38)14-19(28(40)41)25(27(26)39)36-32-16-6-4-15(2)5-7-16/h3-14,38-39H,1H2,2H3,(H,40,41)(H3,30,31,42)(H,45,46,47)/b35-34+,36-32+,37-33+
• InChIKey: FRHHWIDEFJJARH-PFXQPZMOSA-N
• XLogP: 7.01
• TPSA: 295.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	708.69
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid?

The IUPAC name of 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid (CID 154602872) is 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid.

What is the SMILES notation for 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid?

The canonical SMILES for 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid is C=CS(=O)(=O)c1ccc(/N=N/c2ccc(/N=N/c3c(O)cc(C(=O)O)c(/N=N/c4ccc(C)cc4)c3O)cc2NC(N)=O)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid?

The InChIKey is FRHHWIDEFJJARH-PFXQPZMOSA-N. The full InChI is InChI=1S/C29H24N8O10S2/c1-3-48(43,44)18-9-11-21(24(13-18)49(45,46)47)35-34-20-10-8-17(12-22(20)31-29(30)42)33-37-26-23(38)14-19(28(40)41)25(27(26)39)36-32-16-6-4-15(2)5-7-16/h3-14,38-39H,1H2,2H3,(H,40,41)(H3,30,31,42)(H,45,46,47)/b35-34+,36-32+,37-33+.

What are the key properties of 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid?

4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid has a molecular weight of 708.69 g/mol, XLogP of 7.01, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 154602872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).