2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride

C33H52ClN3O3 — CID 44656921

About 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride

2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride (PubChem CID 44656921) has the molecular formula C33H52ClN3O3 and a molecular weight of 574.25 g/mol. Its IUPAC name is 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride.

Molecular Properties

• Compound Name: 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
• PubChem CID: 44656921
• Molecular Formula: C33H52ClN3O3
• Molecular Weight: 574.25 g/mol
• Exact Mass: 573.37
• IUPAC Name: 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
• SMILES: CCCCCCCCCCCCCCCCn1c(N)[n+](CC(O)c2ccc(OC)c(OC)c2)c2ccccc21.[Cl-]
• InChI: InChI=1S/C33H51N3O3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-28-20-17-18-21-29(28)36(33(35)34)26-30(37)27-22-23-31(38-2)32(25-27)39-3;/h17-18,20-23,25,30,34,37H,4-16,19,24,26H2,1-3H3;1H
• InChIKey: MAXHQEAFAYJHIN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 73.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.25
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride?

The IUPAC name of 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride (CID 44656921) is 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride.

What is the SMILES notation for 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride?

The canonical SMILES for 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride is CCCCCCCCCCCCCCCCn1c(N)[n+](CC(O)c2ccc(OC)c(OC)c2)c2ccccc21.[Cl-].

What is the InChIKey of 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride?

The InChIKey is MAXHQEAFAYJHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O3.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-28-20-17-18-21-29(28)36(33(35)34)26-30(37)27-22-23-31(38-2)32(25-27)39-3;/h17-18,20-23,25,30,34,37H,4-16,19,24,26H2,1-3H3;1H.

What are the key properties of 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride?

2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride has a molecular weight of 574.25 g/mol, XLogP of 4.75, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride is sourced from PubChem (CID 44656921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).