2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid

C33H31N4O2+ — CID 87499702

About 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid

2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87499702) has the molecular formula C33H31N4O2+ and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 87499702
• Molecular Formula: C33H31N4O2+
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.24
• IUPAC Name: 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(C3=Nc4ccccc4[N+]3(C)Cc3ccc(-c4ccccc4C(=O)O)cc3)cc2[nH]1
• InChI: InChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-24(18-21(2)31(28)36-30)32-35-27-12-7-8-13-29(27)37(32,3)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H-,34,35,36,38,39)/p+1
• InChIKey: ZZLDUTMGJAUKDU-UHFFFAOYSA-O
• XLogP: 7.42
• TPSA: 78.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid (CID 87499702) is 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C3=Nc4ccccc4[N+]3(C)Cc3ccc(-c4ccccc4C(=O)O)cc3)cc2[nH]1.

What is the InChIKey of 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is ZZLDUTMGJAUKDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-24(18-21(2)31(28)36-30)32-35-27-12-7-8-13-29(27)37(32,3)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H-,34,35,36,38,39)/p+1.

What are the key properties of 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 515.64 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87499702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).