1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

C23H31IN2O2 — CID 2885465

About 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide

1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (PubChem CID 2885465) has the molecular formula C23H31IN2O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.

Molecular Properties

• Compound Name: 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
• PubChem CID: 2885465
• Molecular Formula: C23H31IN2O2
• Molecular Weight: 494.42 g/mol
• Exact Mass: 494.14
• IUPAC Name: 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
• SMILES: CCCc1n(CC(O)COc2cc(C)cc(CC)c2)c2ccccc2[n+]1C.[I-]
• InChI: InChI=1S/C23H31N2O2.HI/c1-5-9-23-24(4)21-10-7-8-11-22(21)25(23)15-19(26)16-27-20-13-17(3)12-18(6-2)14-20;/h7-8,10-14,19,26H,5-6,9,15-16H2,1-4H3;1H/q+1;/p-1
• InChIKey: VICLIBBXFJWWJJ-UHFFFAOYSA-M
• XLogP: 0.73
• TPSA: 38.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?

The IUPAC name of 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide (CID 2885465) is 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide.

What is the SMILES notation for 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?

The canonical SMILES for 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is CCCc1n(CC(O)COc2cc(C)cc(CC)c2)c2ccccc2[n+]1C.[I-].

What is the InChIKey of 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?

The InChIKey is VICLIBBXFJWWJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31N2O2.HI/c1-5-9-23-24(4)21-10-7-8-11-22(21)25(23)15-19(26)16-27-20-13-17(3)12-18(6-2)14-20;/h7-8,10-14,19,26H,5-6,9,15-16H2,1-4H3;1H/q+1;/p-1.

What are the key properties of 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide?

1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide has a molecular weight of 494.42 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide is sourced from PubChem (CID 2885465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).