4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C34H32N6O23S7 — CID 136613950

About 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136613950) has the molecular formula C34H32N6O23S7 and a molecular weight of 1117.12 g/mol. Its IUPAC name is 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136613950
• Molecular Formula: C34H32N6O23S7
• Molecular Weight: 1117.12 g/mol
• Exact Mass: 1115.96
• IUPAC Name: 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: O=C(Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c(NCS(=O)(=O)O)ccc3c2O)cc1
• InChI: InChI=1S/C34H32N6O23S7/c41-33-25-9-11-28(35-19-66(47,48)49)31(39-38-27-10-8-24(17-29(27)67(50,51)52)65(45,46)15-13-63-70(59,60)61)26(25)18-30(68(53,54)55)32(33)40-37-21-6-4-20(5-7-21)34(42)36-22-2-1-3-23(16-22)64(43,44)14-12-62-69(56,57)58/h1-11,16-18,35,41H,12-15,19H2,(H,36,42)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b39-38+,40-37+
• InChIKey: QFEWPJIAXCPBDU-VIPFCLAKSA-N
• XLogP: 3.57
• TPSA: 469.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.12
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136613950) is 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is O=C(Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c(NCS(=O)(=O)O)ccc3c2O)cc1.

What is the InChIKey of 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is QFEWPJIAXCPBDU-VIPFCLAKSA-N. The full InChI is InChI=1S/C34H32N6O23S7/c41-33-25-9-11-28(35-19-66(47,48)49)31(39-38-27-10-8-24(17-29(27)67(50,51)52)65(45,46)15-13-63-70(59,60)61)26(25)18-30(68(53,54)55)32(33)40-37-21-6-4-20(5-7-21)34(42)36-22-2-1-3-23(16-22)64(43,44)14-12-62-69(56,57)58/h1-11,16-18,35,41H,12-15,19H2,(H,36,42)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b39-38+,40-37+.

What are the key properties of 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1117.12 g/mol, XLogP of 3.57, 21 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136613950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).