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

C34H34Cl2F6N3O+ — CID 19591400

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one (PubChem CID 19591400) has the molecular formula C34H34Cl2F6N3O+ and a molecular weight of 685.56 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one
• PubChem CID: 19591400
• Molecular Formula: C34H34Cl2F6N3O+
• Molecular Weight: 685.56 g/mol
• Exact Mass: 684.20
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one
• SMILES: CN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(CC[N+]12CCC(c3ccccc3)(CC1)CC2)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C34H34Cl2F6N3O/c1-43-30(46)44(21-23-17-26(33(37,38)39)19-27(18-23)34(40,41)42)22-32(43,25-7-8-28(35)29(36)20-25)12-16-45-13-9-31(10-14-45,11-15-45)24-5-3-2-4-6-24/h2-8,17-20H,9-16,21-22H2,1H3/q+1
• InChIKey: DONZHJUSIIBYNK-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 23.55 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.56
LogP ≤ 5	9.14
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]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one (CID 19591400) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one.

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

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one is CN1C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(CC[N+]12CCC(c3ccccc3)(CC1)CC2)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is DONZHJUSIIBYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2F6N3O/c1-43-30(46)44(21-23-17-26(33(37,38)39)19-27(18-23)34(40,41)42)22-32(43,25-7-8-28(35)29(36)20-25)12-16-45-13-9-31(10-14-45,11-15-45)24-5-3-2-4-6-24/h2-8,17-20H,9-16,21-22H2,1H3/q+1.

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one has a molecular weight of 685.56 g/mol, XLogP of 9.14, 7 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]-4-(3,4-dichlorophenyl)-3-methyl-4-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]imidazolidin-2-one is sourced from PubChem (CID 19591400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).