1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride

C22H28Cl3N3O2 — CID 44661521

About 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride

1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride (PubChem CID 44661521) has the molecular formula C22H28Cl3N3O2 and a molecular weight of 472.84 g/mol. Its IUPAC name is 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride.

Molecular Properties

• Compound Name: 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
• PubChem CID: 44661521
• Molecular Formula: C22H28Cl3N3O2
• Molecular Weight: 472.84 g/mol
• Exact Mass: 471.12
• IUPAC Name: 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
• SMILES: CCCCCCn1c(N)[n+](CC(O)COc2ccc(Cl)cc2Cl)c2ccccc21.[Cl-]
• InChI: InChI=1S/C22H27Cl2N3O2.ClH/c1-2-3-4-7-12-26-19-8-5-6-9-20(19)27(22(26)25)14-17(28)15-29-21-11-10-16(23)13-18(21)24;/h5-6,8-11,13,17,25,28H,2-4,7,12,14-15H2,1H3;1H
• InChIKey: BNZQYXAVKNJREN-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 64.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.84
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride?

The IUPAC name of 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride (CID 44661521) is 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride.

What is the SMILES notation for 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride?

The canonical SMILES for 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride is CCCCCCn1c(N)[n+](CC(O)COc2ccc(Cl)cc2Cl)c2ccccc21.[Cl-].

What is the InChIKey of 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride?

The InChIKey is BNZQYXAVKNJREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2.ClH/c1-2-3-4-7-12-26-19-8-5-6-9-20(19)27(22(26)25)14-17(28)15-29-21-11-10-16(23)13-18(21)24;/h5-6,8-11,13,17,25,28H,2-4,7,12,14-15H2,1H3;1H.

What are the key properties of 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride?

1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride has a molecular weight of 472.84 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride is sourced from PubChem (CID 44661521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).