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

C31H47N2O3+ — CID 51722847

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate (PubChem CID 51722847) has the molecular formula C31H47N2O3+ and a molecular weight of 495.73 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate.

Molecular Properties

• Compound Name: [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate
• PubChem CID: 51722847
• Molecular Formula: C31H47N2O3+
• Molecular Weight: 495.73 g/mol
• Exact Mass: 495.36
• IUPAC Name: [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate
• SMILES: CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccccc21
• InChI: InChI=1S/C31H47N2O3/c1-20(2)24-13-11-22(5)15-26(24)29(34)17-32-19-33(28-10-8-7-9-27(28)32)18-31(35)36-30-16-23(6)12-14-25(30)21(3)4/h7-10,19-26,30H,11-18H2,1-6H3/q+1/t22-,23+,24-,25?,26+,30+/m0/s1
• InChIKey: FHYUHJYICOJCMI-LYCXPSSDSA-N
• XLogP: 6.21
• TPSA: 52.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.73
LogP ≤ 5	6.21
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,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate?

The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate (CID 51722847) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate.

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

The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)Cn1c[n+](CC(=O)[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c2ccccc21.

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

The InChIKey is FHYUHJYICOJCMI-LYCXPSSDSA-N. The full InChI is InChI=1S/C31H47N2O3/c1-20(2)24-13-11-22(5)15-26(24)29(34)17-32-19-33(28-10-8-7-9-27(28)32)18-31(35)36-30-16-23(6)12-14-25(30)21(3)4/h7-10,19-26,30H,11-18H2,1-6H3/q+1/t22-,23+,24-,25?,26+,30+/m0/s1.

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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate has a molecular weight of 495.73 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]benzimidazol-3-ium-1-yl]acetate is sourced from PubChem (CID 51722847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).