1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol

C40H51N6O4+ — CID 158986541

About 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol

1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol (PubChem CID 158986541) has the molecular formula C40H51N6O4+ and a molecular weight of 679.89 g/mol. Its IUPAC name is 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol.

Molecular Properties

• Compound Name: 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol
• PubChem CID: 158986541
• Molecular Formula: C40H51N6O4+
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.40
• IUPAC Name: 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol
• SMILES: CCC(O)(CC)c1cc(-c2c(C)noc2C)cc2c1nc(C1CC1)n2C.CCC(O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)[n+](C)c12
• InChI: InChI=1S/C21H27N3O2.C19H23N3O2/c1-6-21(25,7-2)16-10-15(18-12(3)23-26-13(18)4)11-17-19(16)22-20(24(17)5)14-8-9-14;1-5-16(23)14-8-13(17-10(2)21-24-11(17)3)9-15-18(14)22(4)19(20-15)12-6-7-12/h10-11,14,25H,6-9H2,1-5H3;8-9,12,16,23H,5-7H2,1-4H3/p+1
• InChIKey: DYEOCFROQRIFRG-UHFFFAOYSA-O
• XLogP: 8.32
• TPSA: 130.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol?

The IUPAC name of 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol (CID 158986541) is 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol.

What is the SMILES notation for 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol?

The canonical SMILES for 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol is CCC(O)(CC)c1cc(-c2c(C)noc2C)cc2c1nc(C1CC1)n2C.CCC(O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)[n+](C)c12.

What is the InChIKey of 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol?

The InChIKey is DYEOCFROQRIFRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2.C19H23N3O2/c1-6-21(25,7-2)16-10-15(18-12(3)23-26-13(18)4)11-17-19(16)22-20(24(17)5)14-8-9-14;1-5-16(23)14-8-13(17-10(2)21-24-11(17)3)9-15-18(14)22(4)19(20-15)12-6-7-12/h10-11,14,25H,6-9H2,1-5H3;8-9,12,16,23H,5-7H2,1-4H3/p+1.

What are the key properties of 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol?

1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol has a molecular weight of 679.89 g/mol, XLogP of 8.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-3-ium-4-yl]propan-1-ol;3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol is sourced from PubChem (CID 158986541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).