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

C36H31N11O20S6 — CID 91031884

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

4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 91031884) has the molecular formula C36H31N11O20S6 and a molecular weight of 1130.10 g/mol. Its IUPAC name is 4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 91031884
• Molecular Formula: C36H31N11O20S6
• Molecular Weight: 1130.10 g/mol
• Exact Mass: 1129.01
• IUPAC Name: 4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Nc1cc(N)c([N+](=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)CCOSOOO)cc5S(=O)(=O)O)c(O)c4c3N)cc2)cc1
• InChI: InChI=1S/C36H31N11O20S6/c37-24-16-25(38)28(47(49)50)17-27(24)43-40-19-1-3-21(4-2-19)46-71(55,56)22-7-5-20(6-8-22)41-45-35-31(73(60,61)62)14-18-13-29(68-66-64-51)34(36(48)32(18)33(35)39)44-42-26-10-9-23(15-30(26)72(57,58)59)70(53,54)12-11-63-69-67-65-52/h1-10,13-17,46,48,51-52H,11-12,37-39H2,(H,57,58,59)(H,60,61,62)/b43-40+,44-42+,45-41+
• InChIKey: NEYIIDYKISOHDS-MVTQBLMVSA-N
• XLogP: 7.94
• TPSA: 491.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1130.10
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 91031884) is 4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

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

The canonical SMILES for 4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Nc1cc(N)c([N+](=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)CCOSOOO)cc5S(=O)(=O)O)c(O)c4c3N)cc2)cc1.

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

The InChIKey is NEYIIDYKISOHDS-MVTQBLMVSA-N. The full InChI is InChI=1S/C36H31N11O20S6/c37-24-16-25(38)28(47(49)50)17-27(24)43-40-19-1-3-21(4-2-19)46-71(55,56)22-7-5-20(6-8-22)41-45-35-31(73(60,61)62)14-18-13-29(68-66-64-51)34(36(48)32(18)33(35)39)44-42-26-10-9-23(15-30(26)72(57,58)59)70(53,54)12-11-63-69-67-65-52/h1-10,13-17,46,48,51-52H,11-12,37-39H2,(H,57,58,59)(H,60,61,62)/b43-40+,44-42+,45-41+.

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

4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 1130.10 g/mol, XLogP of 7.94, 22 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[[4-[(2,4-diamino-5-nitrophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 91031884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).