[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate

C30H41N2O2+ — CID 129230502

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate (PubChem CID 129230502) has the molecular formula C30H41N2O2+ and a molecular weight of 461.67 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate
• PubChem CID: 129230502
• Molecular Formula: C30H41N2O2+
• Molecular Weight: 461.67 g/mol
• Exact Mass: 461.32
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate
• SMILES: CCc1n([C@H](Cc2ccc(C)cc2)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C30H41N2O2/c1-7-29-31(6)25-10-8-9-11-26(25)32(29)27(19-23-15-12-21(4)13-16-23)30(33)34-28-18-22(5)14-17-24(28)20(2)3/h8-13,15-16,20,22,24,27-28H,7,14,17-19H2,1-6H3/q+1/t22-,24+,27-,28-/m1/s1
• InChIKey: ZBVIBJGAEYQMPR-QDSNZDMWSA-N
• XLogP: 6.12
• TPSA: 35.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate (CID 129230502) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate is CCc1n([C@H](Cc2ccc(C)cc2)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2[n+]1C.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate?

The InChIKey is ZBVIBJGAEYQMPR-QDSNZDMWSA-N. The full InChI is InChI=1S/C30H41N2O2/c1-7-29-31(6)25-10-8-9-11-26(25)32(29)27(19-23-15-12-21(4)13-16-23)30(33)34-28-18-22(5)14-17-24(28)20(2)3/h8-13,15-16,20,22,24,27-28H,7,14,17-19H2,1-6H3/q+1/t22-,24+,27-,28-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate has a molecular weight of 461.67 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 129230502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).