trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate

C30H21ClN5Na3O6S2 — CID 90475394

About trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate

trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 90475394) has the molecular formula C30H21ClN5Na3O6S2 and a molecular weight of 716.08 g/mol. Its IUPAC name is trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate
• PubChem CID: 90475394
• Molecular Formula: C30H21ClN5Na3O6S2
• Molecular Weight: 716.08 g/mol
• Exact Mass: 715.03
• IUPAC Name: trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate
• SMILES: Cc1cc(/N=N/c2c(C)c[c-]c(S(=O)(=O)[O-])c2Cl)ccc1/N=N/c1ccc(Nc2ccccc2)c2c(S(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H23ClN5O6S2.3Na/c1-18-11-16-27(44(40,41)42)29(31)30(18)36-33-21-12-13-23(19(2)17-21)34-35-24-14-15-25(32-20-7-4-3-5-8-20)28-22(24)9-6-10-26(28)43(37,38)39;;;/h3-15,17,32H,1-2H3,(H,37,38,39)(H,40,41,42);;;/q-1;3*+1/p-2/b35-34+,36-33+
• InChIKey: PAVZUOQRQNZCIU-AMIKRQBQSA-L
• XLogP: -0.70
• TPSA: 175.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.08
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate?

The IUPAC name of trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate (CID 90475394) is trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate.

What is the SMILES notation for trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate?

The canonical SMILES for trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate is Cc1cc(/N=N/c2c(C)c[c-]c(S(=O)(=O)[O-])c2Cl)ccc1/N=N/c1ccc(Nc2ccccc2)c2c(S(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate?

The InChIKey is PAVZUOQRQNZCIU-AMIKRQBQSA-L. The full InChI is InChI=1S/C30H23ClN5O6S2.3Na/c1-18-11-16-27(44(40,41)42)29(31)30(18)36-33-21-12-13-23(19(2)17-21)34-35-24-14-15-25(32-20-7-4-3-5-8-20)28-22(24)9-6-10-26(28)43(37,38)39;;;/h3-15,17,32H,1-2H3,(H,37,38,39)(H,40,41,42);;;/q-1;3*+1/p-2/b35-34+,36-33+;;;.

What are the key properties of trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate?

trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 716.08 g/mol, XLogP of -0.70, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;8-anilino-5-[[4-[(2-chloro-6-methyl-3-sulfonatobenzene-4-id-1-yl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 90475394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).