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

C30H19N6Na3O11S3 — CID 57353168

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

trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 57353168) has the molecular formula C30H19N6Na3O11S3 and a molecular weight of 804.68 g/mol. Its IUPAC name is trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
• PubChem CID: 57353168
• Molecular Formula: C30H19N6Na3O11S3
• Molecular Weight: 804.68 g/mol
• Exact Mass: 804.00
• IUPAC Name: trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
• SMILES: Nc1cc(/N=N/c2ccc(C=Cc3ccc([N+](=O)[O-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)ccc1/N=N/c1cccc2c(S(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H22N6O11S3.3Na/c31-25-15-20(12-14-27(25)35-34-26-5-1-4-24-23(26)3-2-6-28(24)48(39,40)41)32-33-21-11-9-18(29(16-21)49(42,43)44)7-8-19-10-13-22(36(37)38)17-30(19)50(45,46)47;;;/h1-17H,31H2,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b8-7?,33-32+,35-34+
• InChIKey: CQWPGUHATDOMSA-CQCXZCTISA-K
• XLogP: -2.94
• TPSA: 290.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.68
LogP ≤ 5	-2.94
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-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate?

The IUPAC name of trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate (CID 57353168) is trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate.

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

The canonical SMILES for trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate is Nc1cc(/N=N/c2ccc(C=Cc3ccc([N+](=O)[O-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)ccc1/N=N/c1cccc2c(S(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].

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

The InChIKey is CQWPGUHATDOMSA-CQCXZCTISA-K. The full InChI is InChI=1S/C30H22N6O11S3.3Na/c31-25-15-20(12-14-27(25)35-34-26-5-1-4-24-23(26)3-2-6-28(24)48(39,40)41)32-33-21-11-9-18(29(16-21)49(42,43)44)7-8-19-10-13-22(36(37)38)17-30(19)50(45,46)47;;;/h1-17H,31H2,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b8-7?,33-32+,35-34+;;;.

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

trisodium;5-[[2-amino-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 804.68 g/mol, XLogP of -2.94, 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-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 57353168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).