tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate

C20H10N4Na4O12S4 — CID 141179576

About tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate

tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate (PubChem CID 141179576) has the molecular formula C20H10N4Na4O12S4 and a molecular weight of 718.54 g/mol. Its IUPAC name is tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate
• PubChem CID: 141179576
• Molecular Formula: C20H10N4Na4O12S4
• Molecular Weight: 718.54 g/mol
• Exact Mass: 717.88
• IUPAC Name: tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate
• SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2nc(-c3ccc(-c4nc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5[nH]4)cc3)[nH]c2c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H14N4O12S4.4Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;;;;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4
• InChIKey: XDINMEKPCURQIB-UHFFFAOYSA-J
• XLogP: -11.59
• TPSA: 286.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.54
LogP ≤ 5	-11.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate?

The IUPAC name of tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate (CID 141179576) is tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate.

What is the SMILES notation for tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate?

The canonical SMILES for tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2nc(-c3ccc(-c4nc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5[nH]4)cc3)[nH]c2c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate?

The InChIKey is XDINMEKPCURQIB-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H14N4O12S4.4Na/c25-37(26,27)11-5-13-17(15(7-11)39(31,32)33)23-19(21-13)9-1-2-10(4-3-9)20-22-14-6-12(38(28,29)30)8-16(18(14)24-20)40(34,35)36;;;;/h1-8H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate?

tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate has a molecular weight of 718.54 g/mol, XLogP of -11.59, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[4-(4,6-disulfonato-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonate is sourced from PubChem (CID 141179576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).