[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide

C30H41IN2O3 — CID 159885659

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide (PubChem CID 159885659) has the molecular formula C30H41IN2O3 and a molecular weight of 604.57 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide
• PubChem CID: 159885659
• Molecular Formula: C30H41IN2O3
• Molecular Weight: 604.57 g/mol
• Exact Mass: 604.22
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2ccc(OC(C)(C)C)cc2)[n+](C)c2ccccc21.[I-]
• InChI: InChI=1S/C30H41N2O3.HI/c1-20(2)24-17-12-21(3)18-27(24)34-28(33)19-32-26-11-9-8-10-25(26)31(7)29(32)22-13-15-23(16-14-22)35-30(4,5)6;/h8-11,13-16,20-21,24,27H,12,17-19H2,1-7H3;1H/q+1;/p-1/t21-,24+,27-;/m1./s1
• InChIKey: YEACOFCUFPTIEJ-SCDOXDKZSA-M
• XLogP: 3.32
• TPSA: 44.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.57
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide (CID 159885659) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]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-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1c(-c2ccc(OC(C)(C)C)cc2)[n+](C)c2ccccc21.[I-].

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide?

The InChIKey is YEACOFCUFPTIEJ-SCDOXDKZSA-M. The full InChI is InChI=1S/C30H41N2O3.HI/c1-20(2)24-17-12-21(3)18-27(24)34-28(33)19-32-26-11-9-8-10-25(26)31(7)29(32)22-13-15-23(16-14-22)35-30(4,5)6;/h8-11,13-16,20-21,24,27H,12,17-19H2,1-7H3;1H/q+1;/p-1/t21-,24+,27-;/m1./s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide has a molecular weight of 604.57 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzimidazol-3-ium-1-yl]acetate iodide is sourced from PubChem (CID 159885659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).