[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide

C27H35IN2O2 — CID 159217590

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide (PubChem CID 159217590) has the molecular formula C27H35IN2O2 and a molecular weight of 546.49 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide
• PubChem CID: 159217590
• Molecular Formula: C27H35IN2O2
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.17
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide
• SMILES: Cc1cccc(-c2n(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3[n+]2C)c1.[I-]
• InChI: InChI=1S/C27H35N2O2.HI/c1-18(2)22-14-13-20(4)16-25(22)31-26(30)17-29-24-12-7-6-11-23(24)28(5)27(29)21-10-8-9-19(3)15-21;/h6-12,15,18,20,22,25H,13-14,16-17H2,1-5H3;1H/q+1;/p-1/t20-,22+,25-;/m1./s1
• InChIKey: MGCSRTDTTGMUSH-NQIUFZONSA-M
• XLogP: 2.45
• TPSA: 35.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	2.45
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 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide (CID 159217590) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide.

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

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide is Cc1cccc(-c2n(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)c3ccccc3[n+]2C)c1.[I-].

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

The InChIKey is MGCSRTDTTGMUSH-NQIUFZONSA-M. The full InChI is InChI=1S/C27H35N2O2.HI/c1-18(2)22-14-13-20(4)16-25(22)31-26(30)17-29-24-12-7-6-11-23(24)28(5)27(29)21-10-8-9-19(3)15-21;/h6-12,15,18,20,22,25H,13-14,16-17H2,1-5H3;1H/q+1;/p-1/t20-,22+,25-;/m1./s1.

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide has a molecular weight of 546.49 g/mol, XLogP of 2.45, 5 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] 2-[3-methyl-2-(3-methylphenyl)benzimidazol-3-ium-1-yl]acetate iodide is sourced from PubChem (CID 159217590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).