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

C28H37N2O3+ — CID 129374865

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

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate (PubChem CID 129374865) has the molecular formula C28H37N2O3+ and a molecular weight of 449.62 g/mol. Its IUPAC name is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate.

Molecular Properties

• Compound Name: [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
• PubChem CID: 129374865
• Molecular Formula: C28H37N2O3+
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.28
• IUPAC Name: [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
• SMILES: Cc1cccc(OCc2n(CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)c3ccccc3[n+]2C)c1
• InChI: InChI=1S/C28H37N2O3/c1-19(2)23-14-13-21(4)16-26(23)33-28(31)17-30-25-12-7-6-11-24(25)29(5)27(30)18-32-22-10-8-9-20(3)15-22/h6-12,15,19,21,23,26H,13-14,16-18H2,1-5H3/q+1/t21-,23-,26+/m0/s1
• InChIKey: UMEWCIAJSNIUJY-RZPFDVGOSA-N
• XLogP: 5.36
• TPSA: 44.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate (CID 129374865) is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate.

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

The canonical SMILES for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate is Cc1cccc(OCc2n(CC(=O)O[C@@H]3C[C@@H](C)CC[C@H]3C(C)C)c3ccccc3[n+]2C)c1.

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

The InChIKey is UMEWCIAJSNIUJY-RZPFDVGOSA-N. The full InChI is InChI=1S/C28H37N2O3/c1-19(2)23-14-13-21(4)16-26(23)33-28(31)17-30-25-12-7-6-11-24(25)29(5)27(30)18-32-22-10-8-9-20(3)15-22/h6-12,15,19,21,23,26H,13-14,16-18H2,1-5H3/q+1/t21-,23-,26+/m0/s1.

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

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate has a molecular weight of 449.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate is sourced from PubChem (CID 129374865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).