[3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride

C38H53Cl3N2O4 — CID 67626667

About [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride

[3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride (PubChem CID 67626667) has the molecular formula C38H53Cl3N2O4 and a molecular weight of 708.21 g/mol. Its IUPAC name is [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride.

Molecular Properties

• Compound Name: [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride
• PubChem CID: 67626667
• Molecular Formula: C38H53Cl3N2O4
• Molecular Weight: 708.21 g/mol
• Exact Mass: 706.31
• IUPAC Name: [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride
• SMILES: CCOc1cc(C(=O)N2CCC(CC[N+]34CCC(C5CCCCC5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)cc(OCC)c1OCC.[Cl-]
• InChI: InChI=1S/C38H53Cl2N2O4.ClH/c1-4-44-33-24-28(25-34(45-5-2)35(33)46-6-3)36(43)41-19-14-38(27-41,30-12-13-31(39)32(40)26-30)18-23-42-20-15-37(16-21-42,17-22-42)29-10-8-7-9-11-29;/h12-13,24-26,29H,4-11,14-23,27H2,1-3H3;1H/q+1;/p-1
• InChIKey: MRMSEMWDTZLSGC-UHFFFAOYSA-M
• XLogP: 5.95
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.21
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride?

The IUPAC name of [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride (CID 67626667) is [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride.

What is the SMILES notation for [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride?

The canonical SMILES for [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride is CCOc1cc(C(=O)N2CCC(CC[N+]34CCC(C5CCCCC5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)cc(OCC)c1OCC.[Cl-].

What is the InChIKey of [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride?

The InChIKey is MRMSEMWDTZLSGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H53Cl2N2O4.ClH/c1-4-44-33-24-28(25-34(45-5-2)35(33)46-6-3)36(43)41-19-14-38(27-41,30-12-13-31(39)32(40)26-30)18-23-42-20-15-37(16-21-42,17-22-42)29-10-8-7-9-11-29;/h12-13,24-26,29H,4-11,14-23,27H2,1-3H3;1H/q+1;/p-1.

What are the key properties of [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride?

[3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride has a molecular weight of 708.21 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(3,4,5-triethoxyphenyl)methanone chloride is sourced from PubChem (CID 67626667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).