[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide

C26H32BrIN2O2 — CID 159207063

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide (PubChem CID 159207063) has the molecular formula C26H32BrIN2O2 and a molecular weight of 611.36 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide.

Molecular Properties

• Compound Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide
• PubChem CID: 159207063
• Molecular Formula: C26H32BrIN2O2
• Molecular Weight: 611.36 g/mol
• Exact Mass: 610.07
• IUPAC Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide
• SMILES: CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)Cn1c(-c2ccc(Br)cc2)[n+](C)c2ccccc21.[I-]
• InChI: InChI=1S/C26H32BrN2O2.HI/c1-17(2)21-14-9-18(3)15-24(21)31-25(30)16-29-23-8-6-5-7-22(23)28(4)26(29)19-10-12-20(27)13-11-19;/h5-8,10-13,17-18,21,24H,9,14-16H2,1-4H3;1H/q+1;/p-1/t18-,21+,24?;/m1./s1
• InChIKey: QZZWOVDGLYISKZ-LNTCVFOCSA-M
• XLogP: 2.90
• 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	611.36
LogP ≤ 5	2.90
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] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide?

The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide (CID 159207063) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide.

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

The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide is CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)Cn1c(-c2ccc(Br)cc2)[n+](C)c2ccccc21.[I-].

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

The InChIKey is QZZWOVDGLYISKZ-LNTCVFOCSA-M. The full InChI is InChI=1S/C26H32BrN2O2.HI/c1-17(2)21-14-9-18(3)15-24(21)31-25(30)16-29-23-8-6-5-7-22(23)28(4)26(29)19-10-12-20(27)13-11-19;/h5-8,10-13,17-18,21,24H,9,14-16H2,1-4H3;1H/q+1;/p-1/t18-,21+,24?;/m1./s1.

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

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide has a molecular weight of 611.36 g/mol, XLogP of 2.90, 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-(4-bromophenyl)-3-methylbenzimidazol-3-ium-1-yl]acetate iodide is sourced from PubChem (CID 159207063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).