tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride

C99H97Cl4N12O6+3 — CID 159814593

About tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride

tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride (PubChem CID 159814593) has the molecular formula C99H97Cl4N12O6+3 and a molecular weight of 1692.75 g/mol. Its IUPAC name is tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride.

Molecular Properties

• Compound Name: tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride
• PubChem CID: 159814593
• Molecular Formula: C99H97Cl4N12O6+3
• Molecular Weight: 1692.75 g/mol
• Exact Mass: 1689.64
• IUPAC Name: tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride
• SMILES: CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/3C33H30N4O2.4ClH/c3*1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;;;;/h3*5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);4*1H/p+3
• InChIKey: DOMFBLVVALZEHA-UHFFFAOYSA-Q
• XLogP: 21.74
• TPSA: 224.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.75
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride?

The IUPAC name of tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride (CID 159814593) is tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride.

What is the SMILES notation for tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride?

The canonical SMILES for tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride is CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.CCCc1nc2c(C)cc(-c3[nH]c4ccccc4[n+]3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.Cl.Cl.Cl.Cl.

What is the InChIKey of tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride?

The InChIKey is DOMFBLVVALZEHA-UHFFFAOYSA-Q. The full InChI is InChI=1S/3C33H30N4O2.4ClH/c3*1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39;;;;/h3*5-8,10-19H,4,9,20H2,1-3H3,(H,38,39);4*1H/p+3.

What are the key properties of tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride?

tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride has a molecular weight of 1692.75 g/mol, XLogP of 21.74, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[4-[[4-methyl-6-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid);tetrahydrochloride is sourced from PubChem (CID 159814593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).