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

C22H32IN3O4 — CID 157430454

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

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide (PubChem CID 157430454) has the molecular formula C22H32IN3O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide.

Molecular Properties

• Compound Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide
• PubChem CID: 157430454
• Molecular Formula: C22H32IN3O4
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.14
• IUPAC Name: [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide
• SMILES: CCc1n(CC(=O)OC2C[C@H](C)CC[C@H]2C(C)C)c2cc([N+](=O)[O-])ccc2[n+]1C.[I-]
• InChI: InChI=1S/C22H32N3O4.HI/c1-6-21-23(5)18-10-8-16(25(27)28)12-19(18)24(21)13-22(26)29-20-11-15(4)7-9-17(20)14(2)3;/h8,10,12,14-15,17,20H,6-7,9,11,13H2,1-5H3;1H/q+1;/p-1/t15-,17+,20?;/m1./s1
• InChIKey: CWZQLQSFEGWITB-JPDAQUKBSA-M
• XLogP: 0.94
• TPSA: 78.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	0.94
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-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide?

The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide (CID 157430454) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide.

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

The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide is CCc1n(CC(=O)OC2C[C@H](C)CC[C@H]2C(C)C)c2cc([N+](=O)[O-])ccc2[n+]1C.[I-].

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

The InChIKey is CWZQLQSFEGWITB-JPDAQUKBSA-M. The full InChI is InChI=1S/C22H32N3O4.HI/c1-6-21-23(5)18-10-8-16(25(27)28)12-19(18)24(21)13-22(26)29-20-11-15(4)7-9-17(20)14(2)3;/h8,10,12,14-15,17,20H,6-7,9,11,13H2,1-5H3;1H/q+1;/p-1/t15-,17+,20?;/m1./s1.

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

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide has a molecular weight of 529.42 g/mol, XLogP of 0.94, 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-(2-ethyl-3-methyl-6-nitrobenzimidazol-3-ium-1-yl)acetate iodide is sourced from PubChem (CID 157430454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).