[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate

C32H42N3O3+ — CID 129230983

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate (PubChem CID 129230983) has the molecular formula C32H42N3O3+ and a molecular weight of 516.71 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate
• PubChem CID: 129230983
• Molecular Formula: C32H42N3O3+
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.32
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](O)n1c(-c2ccc(N(C3CC3)C3CC3)cc2)[n+](C)c2ccccc21
• InChI: InChI=1S/C32H42N3O3/c1-20(2)26-18-9-21(3)19-29(26)38-32(37)31(36)35-28-8-6-5-7-27(28)33(4)30(35)22-10-12-23(13-11-22)34(24-14-15-24)25-16-17-25/h5-8,10-13,20-21,24-26,29,31,36H,9,14-19H2,1-4H3/q+1/t21-,26+,29-,31-/m1/s1
• InChIKey: RWLNBLDPRHUEFQ-FUTPHSBZSA-N
• XLogP: 5.76
• TPSA: 58.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', '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] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate (CID 129230983) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate.

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

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](O)n1c(-c2ccc(N(C3CC3)C3CC3)cc2)[n+](C)c2ccccc21.

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

The InChIKey is RWLNBLDPRHUEFQ-FUTPHSBZSA-N. The full InChI is InChI=1S/C32H42N3O3/c1-20(2)26-18-9-21(3)19-29(26)38-32(37)31(36)35-28-8-6-5-7-27(28)33(4)30(35)22-10-12-23(13-11-22)34(24-14-15-24)25-16-17-25/h5-8,10-13,20-21,24-26,29,31,36H,9,14-19H2,1-4H3/q+1/t21-,26+,29-,31-/m1/s1.

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate has a molecular weight of 516.71 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[2-[4-(dicyclopropylamino)phenyl]-3-methylbenzimidazol-3-ium-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 129230983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).