1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one

C36H37Cl2F6N2O+ — CID 22376640

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one (PubChem CID 22376640) has the molecular formula C36H37Cl2F6N2O+ and a molecular weight of 698.60 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one
• PubChem CID: 22376640
• Molecular Formula: C36H37Cl2F6N2O+
• Molecular Weight: 698.60 g/mol
• Exact Mass: 697.22
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one
• SMILES: CC[N+]12CCC(c3ccccc3)(CC1)CC2C1(c2ccc(Cl)c(Cl)c2)CCCC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C36H37Cl2F6N2O/c1-2-46-15-13-33(14-16-46,25-7-4-3-5-8-25)21-31(46)34(26-10-11-29(37)30(38)20-26)12-6-9-32(47)45(23-34)22-24-17-27(35(39,40)41)19-28(18-24)36(42,43)44/h3-5,7-8,10-11,17-20,31H,2,6,9,12-16,21-23H2,1H3/q+1
• InChIKey: MCHFHHVWMGESNE-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.60
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one (CID 22376640) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one is CC[N+]12CCC(c3ccccc3)(CC1)CC2C1(c2ccc(Cl)c(Cl)c2)CCCC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one?

The InChIKey is MCHFHHVWMGESNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2F6N2O/c1-2-46-15-13-33(14-16-46,25-7-4-3-5-8-25)21-31(46)34(26-10-11-29(37)30(38)20-26)12-6-9-32(47)45(23-34)22-24-17-27(35(39,40)41)19-28(18-24)36(42,43)44/h3-5,7-8,10-11,17-20,31H,2,6,9,12-16,21-23H2,1H3/q+1.

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one has a molecular weight of 698.60 g/mol, XLogP of 9.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-(1-ethyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-2-yl)azepan-2-one is sourced from PubChem (CID 22376640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).