trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate

C31H21N6Na3O12S3 — CID 56842776

About trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate

trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 56842776) has the molecular formula C31H21N6Na3O12S3 and a molecular weight of 834.71 g/mol. Its IUPAC name is trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate
• PubChem CID: 56842776
• Molecular Formula: C31H21N6Na3O12S3
• Molecular Weight: 834.71 g/mol
• Exact Mass: 834.01
• IUPAC Name: trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate
• SMILES: Cc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c(N)cc1/[N+]([O-])=N/c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H24N6O12S3.3Na/c1-18-14-27(34-33-26-6-2-5-24-23(26)4-3-7-29(24)50(41,42)43)25(32)17-28(18)36(38)35-21-12-10-19(30(15-21)51(44,45)46)8-9-20-11-13-22(37(39)40)16-31(20)52(47,48)49;;;/h2-17H,32H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b9-8+,34-33+,36-35-
• InChIKey: OZPBFJZDBGZJHZ-LTZIPKNCSA-K
• XLogP: -3.13
• TPSA: 303.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.71
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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

Frequently Asked Questions

What is the IUPAC name of trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate?

The IUPAC name of trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate (CID 56842776) is trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate.

What is the SMILES notation for trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate?

The canonical SMILES for trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate is Cc1cc(/N=N/c2cccc3c(S(=O)(=O)[O-])cccc23)c(N)cc1/[N+]([O-])=N/c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate?

The InChIKey is OZPBFJZDBGZJHZ-LTZIPKNCSA-K. The full InChI is InChI=1S/C31H24N6O12S3.3Na/c1-18-14-27(34-33-26-6-2-5-24-23(26)4-3-7-29(24)50(41,42)43)25(32)17-28(18)36(38)35-21-12-10-19(30(15-21)51(44,45)46)8-9-20-11-13-22(37(39)40)16-31(20)52(47,48)49;;;/h2-17H,32H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b9-8+,34-33+,36-35-;;;.

What are the key properties of trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate?

trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 834.71 g/mol, XLogP of -3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-[[2-amino-5-methyl-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]imino-oxidoazaniumyl]phenyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 56842776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).