[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide

C23H32IN3O2 — CID 160664829

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide (PubChem CID 160664829) has the molecular formula C23H32IN3O2 and a molecular weight of 509.43 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide.

Molecular Properties

• Compound Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide
• PubChem CID: 160664829
• Molecular Formula: C23H32IN3O2
• Molecular Weight: 509.43 g/mol
• Exact Mass: 509.15
• IUPAC Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide
• SMILES: [C-]#[N+]c1ccc2c(c1)n(CC(=O)OC1C[C@H](C)CC[C@H]1C(C)C)c(CC)[n+]2C.[I-]
• InChI: InChI=1S/C23H32N3O2.HI/c1-7-22-25(6)19-11-9-17(24-5)13-20(19)26(22)14-23(27)28-21-12-16(4)8-10-18(21)15(2)3;/h9,11,13,15-16,18,21H,7-8,10,12,14H2,1-4,6H3;1H/q+1;/p-1/t16-,18+,21?;/m1./s1
• InChIKey: NBUOBADTNHAFKG-CSGVCMAJSA-M
• XLogP: 1.59
• TPSA: 39.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide?

The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide (CID 160664829) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide.

What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide?

The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide is [C-]#[N+]c1ccc2c(c1)n(CC(=O)OC1C[C@H](C)CC[C@H]1C(C)C)c(CC)[n+]2C.[I-].

What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide?

The InChIKey is NBUOBADTNHAFKG-CSGVCMAJSA-M. The full InChI is InChI=1S/C23H32N3O2.HI/c1-7-22-25(6)19-11-9-17(24-5)13-20(19)26(22)14-23(27)28-21-12-16(4)8-10-18(21)15(2)3;/h9,11,13,15-16,18,21H,7-8,10,12,14H2,1-4,6H3;1H/q+1;/p-1/t16-,18+,21?;/m1./s1.

What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide?

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide has a molecular weight of 509.43 g/mol, XLogP of 1.59, 5 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] 2-(2-ethyl-6-isocyano-3-methylbenzimidazol-3-ium-1-yl)acetate iodide is sourced from PubChem (CID 160664829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).