[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide

C29H39IN2O2 — CID 160850633

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

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide (PubChem CID 160850633) has the molecular formula C29H39IN2O2 and a molecular weight of 574.55 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide.

Molecular Properties

• Compound Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide
• PubChem CID: 160850633
• Molecular Formula: C29H39IN2O2
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.21
• IUPAC Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide
• SMILES: CCc1n([C@H](Cc2ccccc2)C(=O)OC2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2[n+]1C.[I-]
• InChI: InChI=1S/C29H39N2O2.HI/c1-6-28-30(5)24-14-10-11-15-25(24)31(28)26(19-22-12-8-7-9-13-22)29(32)33-27-18-21(4)16-17-23(27)20(2)3;/h7-15,20-21,23,26-27H,6,16-19H2,1-5H3;1H/q+1;/p-1/t21-,23+,26-,27?;/m1./s1
• InChIKey: VLHOFTJKUPBBDF-ODUXCBOHSA-M
• XLogP: 2.82
• 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	574.55
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
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 [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide?

The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide (CID 160850633) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide.

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

The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide is CCc1n([C@H](Cc2ccccc2)C(=O)OC2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2[n+]1C.[I-].

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

The InChIKey is VLHOFTJKUPBBDF-ODUXCBOHSA-M. The full InChI is InChI=1S/C29H39N2O2.HI/c1-6-28-30(5)24-14-10-11-15-25(24)31(28)26(19-22-12-8-7-9-13-22)29(32)33-27-18-21(4)16-17-23(27)20(2)3;/h7-15,20-21,23,26-27H,6,16-19H2,1-5H3;1H/q+1;/p-1/t21-,23+,26-,27?;/m1./s1.

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

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide has a molecular weight of 574.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-phenylpropanoate iodide is sourced from PubChem (CID 160850633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).