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

C26H32IN3O4 — CID 157252972

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

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide (PubChem CID 157252972) has the molecular formula C26H32IN3O4 and a molecular weight of 577.46 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide.

Molecular Properties

• Compound Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide
• PubChem CID: 157252972
• Molecular Formula: C26H32IN3O4
• Molecular Weight: 577.46 g/mol
• Exact Mass: 577.14
• IUPAC Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide
• SMILES: CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)Cn1c(-c2ccc([N+](=O)[O-])cc2)[n+](C)c2ccccc21.[I-]
• InChI: InChI=1S/C26H32N3O4.HI/c1-17(2)21-14-9-18(3)15-24(21)33-25(30)16-28-23-8-6-5-7-22(23)27(4)26(28)19-10-12-20(13-11-19)29(31)32;/h5-8,10-13,17-18,21,24H,9,14-16H2,1-4H3;1H/q+1;/p-1/t18-,21+,24?;/m1./s1
• InChIKey: XGIBALJGCCAWOI-LNTCVFOCSA-M
• XLogP: 2.05
• TPSA: 78.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide?

The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide (CID 157252972) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide.

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

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

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

The InChIKey is XGIBALJGCCAWOI-LNTCVFOCSA-M. The full InChI is InChI=1S/C26H32N3O4.HI/c1-17(2)21-14-9-18(3)15-24(21)33-25(30)16-28-23-8-6-5-7-22(23)27(4)26(28)19-10-12-20(13-11-19)29(31)32;/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-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide?

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide has a molecular weight of 577.46 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-(4-nitrophenyl)benzimidazol-3-ium-1-yl]acetate iodide is sourced from PubChem (CID 157252972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).