1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride

C22H30ClN3O3 — CID 44662233

About 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride

1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride (PubChem CID 44662233) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride.

Molecular Properties

• Compound Name: 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
• PubChem CID: 44662233
• Molecular Formula: C22H30ClN3O3
• Molecular Weight: 419.95 g/mol
• Exact Mass: 419.20
• IUPAC Name: 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride
• SMILES: CCCCCn1c(N)[n+](CC(O)COc2ccc(OC)cc2)c2ccccc21.[Cl-]
• InChI: InChI=1S/C22H29N3O3.ClH/c1-3-4-7-14-24-20-8-5-6-9-21(20)25(22(24)23)15-17(26)16-28-19-12-10-18(27-2)11-13-19;/h5-6,8-13,17,23,26H,3-4,7,14-16H2,1-2H3;1H
• InChIKey: XPZKTRGGBNZXFT-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 73.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.95
LogP ≤ 5	0.15
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 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride?

The IUPAC name of 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride (CID 44662233) is 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride.

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

The canonical SMILES for 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride is CCCCCn1c(N)[n+](CC(O)COc2ccc(OC)cc2)c2ccccc21.[Cl-].

What is the InChIKey of 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride?

The InChIKey is XPZKTRGGBNZXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.ClH/c1-3-4-7-14-24-20-8-5-6-9-21(20)25(22(24)23)15-17(26)16-28-19-12-10-18(27-2)11-13-19;/h5-6,8-13,17,23,26H,3-4,7,14-16H2,1-2H3;1H.

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

1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride has a molecular weight of 419.95 g/mol, XLogP of 0.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol chloride is sourced from PubChem (CID 44662233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).