cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

C40H48ClN6O4+ — CID 59884621

About cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (PubChem CID 59884621) has the molecular formula C40H48ClN6O4+ and a molecular weight of 712.32 g/mol. Its IUPAC name is cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• PubChem CID: 59884621
• Molecular Formula: C40H48ClN6O4+
• Molecular Weight: 712.32 g/mol
• Exact Mass: 711.34
• IUPAC Name: cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• SMILES: Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4ccc[n+](O)c43)CCN2C(=O)OC2CCCCC2)cn1
• InChI: InChI=1S/C40H48ClN6O4/c1-29-25-43(28-42-29)19-9-20-45(26-30-10-4-2-5-11-30)39(48)36-27-44(22-23-46(36)40(49)51-34-13-6-3-7-14-34)38-35-18-17-33(41)24-32(35)16-15-31-12-8-21-47(50)37(31)38/h2,4-5,8,10-12,17-18,21,24-25,28,34,36,38,50H,3,6-7,9,13-16,19-20,22-23,26-27H2,1H3/q+1/t36-,38?/m1/s1
• InChIKey: SZJZSGKWOUNHLN-AODBUKNXSA-N
• XLogP: 6.13
• TPSA: 95.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.32
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The IUPAC name of cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (CID 59884621) is cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

What is the SMILES notation for cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The canonical SMILES for cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4ccc[n+](O)c43)CCN2C(=O)OC2CCCCC2)cn1.

What is the InChIKey of cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The InChIKey is SZJZSGKWOUNHLN-AODBUKNXSA-N. The full InChI is InChI=1S/C40H48ClN6O4/c1-29-25-43(28-42-29)19-9-20-45(26-30-10-4-2-5-11-30)39(48)36-27-44(22-23-46(36)40(49)51-34-13-6-3-7-14-34)38-35-18-17-33(41)24-32(35)16-15-31-12-8-21-47(50)37(31)38/h2,4-5,8,10-12,17-18,21,24-25,28,34,36,38,50H,3,6-7,9,13-16,19-20,22-23,26-27H2,1H3/q+1/t36-,38?/m1/s1.

What are the key properties of cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate has a molecular weight of 712.32 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 59884621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).