5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C36H32N10O21S7 — CID 135991155

About 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135991155) has the molecular formula C36H32N10O21S7 and a molecular weight of 1165.17 g/mol. Its IUPAC name is 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135991155
• Molecular Formula: C36H32N10O21S7
• Molecular Weight: 1165.17 g/mol
• Exact Mass: 1163.98
• IUPAC Name: 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Nc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(NS(=O)(=O)c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5ccc(S(=O)(=O)CCS(=O)OOO)cc5S(=O)(=O)O)c(N)c4c3O)cc2)cc1
• InChI: InChI=1S/C36H32N10O21S7/c37-24-16-25(38)29(72(55,56)57)17-27(24)43-40-19-1-3-21(4-2-19)46-71(53,54)22-7-5-20(6-8-22)41-45-35-31(74(61,62)63)14-18-13-28(68-66-64-48)34(33(39)32(18)36(35)47)44-42-26-10-9-23(15-30(26)73(58,59)60)70(51,52)12-11-69(50)67-65-49/h1-10,13-17,46-49H,11-12,37-39H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b43-40+,44-42+,45-41+
• InChIKey: WPYHWHZMAOXAAH-MVTQBLMVSA-N
• XLogP: 6.37
• TPSA: 510.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1165.17
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135991155) is 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(NS(=O)(=O)c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5ccc(S(=O)(=O)CCS(=O)OOO)cc5S(=O)(=O)O)c(N)c4c3O)cc2)cc1.

What is the InChIKey of 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is WPYHWHZMAOXAAH-MVTQBLMVSA-N. The full InChI is InChI=1S/C36H32N10O21S7/c37-24-16-25(38)29(72(55,56)57)17-27(24)43-40-19-1-3-21(4-2-19)46-71(53,54)22-7-5-20(6-8-22)41-45-35-31(74(61,62)63)14-18-13-28(68-66-64-48)34(33(39)32(18)36(35)47)44-42-26-10-9-23(15-30(26)73(58,59)60)70(51,52)12-11-69(50)67-65-49/h1-10,13-17,46-49H,11-12,37-39H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)/b43-40+,44-42+,45-41+.

What are the key properties of 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 1165.17 g/mol, XLogP of 6.37, 21 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[4-[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135991155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).