5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C38H37N9O17S6 — CID 143475692

About 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 143475692) has the molecular formula C38H37N9O17S6 and a molecular weight of 1084.16 g/mol. Its IUPAC name is 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 143475692
• Molecular Formula: C38H37N9O17S6
• Molecular Weight: 1084.16 g/mol
• Exact Mass: 1083.06
• IUPAC Name: 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: COSc1cc(Nc2ccc(S(=O)(=O)Nc3ccc(/N=N/c4cc(OC)c(N)cc4N)cc3)cc2)c(N)c2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)cc12
• InChI: InChI=1S/C38H37N9O17S6/c1-62-31-18-29(26(39)17-27(31)40)45-43-21-3-5-22(6-4-21)47-67(51,52)23-9-7-20(8-10-23)42-30-19-32(65-63-2)25-16-34(69(56,57)58)37(38(48)35(25)36(30)41)46-44-28-12-11-24(15-33(28)68(53,54)55)66(49,50)14-13-64-70(59,60)61/h3-12,15-19,42,47-48H,13-14,39-41H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)/b45-43+,46-44+
• InChIKey: XNISUHMOSFULOZ-MWOVFPFUSA-N
• XLogP: 6.42
• TPSA: 430.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1084.16
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 143475692) is 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is COSc1cc(Nc2ccc(S(=O)(=O)Nc3ccc(/N=N/c4cc(OC)c(N)cc4N)cc3)cc2)c(N)c2c(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)cc12.

What is the InChIKey of 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is XNISUHMOSFULOZ-MWOVFPFUSA-N. The full InChI is InChI=1S/C38H37N9O17S6/c1-62-31-18-29(26(39)17-27(31)40)45-43-21-3-5-22(6-4-21)47-67(51,52)23-9-7-20(8-10-23)42-30-19-32(65-63-2)25-16-34(69(56,57)58)37(38(48)35(25)36(30)41)46-44-28-12-11-24(15-33(28)68(53,54)55)66(49,50)14-13-64-70(59,60)61/h3-12,15-19,42,47-48H,13-14,39-41H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)/b45-43+,46-44+.

What are the key properties of 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?

5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1084.16 g/mol, XLogP of 6.42, 19 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[4-[[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]sulfamoyl]anilino]-4-hydroxy-8-methoxysulfanyl-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 143475692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).