6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide

C22H33BrCl2N2O2 — CID 11081737

About 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide

6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide (PubChem CID 11081737) has the molecular formula C22H33BrCl2N2O2 and a molecular weight of 508.33 g/mol. Its IUPAC name is 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide.

Molecular Properties

• Compound Name: 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide
• PubChem CID: 11081737
• Molecular Formula: C22H33BrCl2N2O2
• Molecular Weight: 508.33 g/mol
• Exact Mass: 506.11
• IUPAC Name: 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide
• SMILES: CCCCCCCCn1c(C)[n+](CCCCCC(=O)O)c2cc(Cl)c(Cl)cc21.[Br-]
• InChI: InChI=1S/C22H32Cl2N2O2.BrH/c1-3-4-5-6-7-10-13-25-17(2)26(14-11-8-9-12-22(27)28)21-16-19(24)18(23)15-20(21)25;/h15-16H,3-14H2,1-2H3;1H
• InChIKey: ROTOAPWYXFAOQX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 46.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.33
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide?

The IUPAC name of 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide (CID 11081737) is 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide.

What is the SMILES notation for 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide?

The canonical SMILES for 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide is CCCCCCCCn1c(C)[n+](CCCCCC(=O)O)c2cc(Cl)c(Cl)cc21.[Br-].

What is the InChIKey of 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide?

The InChIKey is ROTOAPWYXFAOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N2O2.BrH/c1-3-4-5-6-7-10-13-25-17(2)26(14-11-8-9-12-22(27)28)21-16-19(24)18(23)15-20(21)25;/h15-16H,3-14H2,1-2H3;1H.

What are the key properties of 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide?

6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide has a molecular weight of 508.33 g/mol, XLogP of 3.55, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide is sourced from PubChem (CID 11081737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).