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

C34H35Cl3F6N2O3 — CID 19591386

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one;chloride;hydrate (PubChem CID 19591386) has the molecular formula C34H35Cl3F6N2O3 and a molecular weight of 740.01 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one;chloride;hydrate.

Molecular Properties

• Compound Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one;chloride;hydrate
• PubChem CID: 19591386
• Molecular Formula: C34H35Cl3F6N2O3
• Molecular Weight: 740.01 g/mol
• Exact Mass: 738.16
• IUPAC Name: 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one;chloride;hydrate
• SMILES: O.O=C1COC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-]
• InChI: InChI=1S/C34H33Cl2F6N2O2.ClH.H2O/c35-28-7-6-25(19-29(28)36)32(11-15-44-12-8-31(9-13-44,10-14-44)24-4-2-1-3-5-24)22-43(30(45)21-46-32)20-23-16-26(33(37,38)39)18-27(17-23)34(40,41)42;;/h1-7,16-19H,8-15,20-22H2;1H;1H2/q+1;;/p-1
• InChIKey: DFANOFQDYZNILO-UHFFFAOYSA-M
• XLogP: 4.81
• TPSA: 61.04 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one;chloride;hydrate (CID 19591386) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one;chloride;hydrate.

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

The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one;chloride;hydrate is O.O=C1COC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-].

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

The InChIKey is DFANOFQDYZNILO-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33Cl2F6N2O2.ClH.H2O/c35-28-7-6-25(19-29(28)36)32(11-15-44-12-8-31(9-13-44,10-14-44)24-4-2-1-3-5-24)22-43(30(45)21-46-32)20-23-16-26(33(37,38)39)18-27(17-23)34(40,41)42;;/h1-7,16-19H,8-15,20-22H2;1H;1H2/q+1;;/p-1.

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one;chloride;hydrate has a molecular weight of 740.01 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,4-dichlorophenyl)-6-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]morpholin-3-one;chloride;hydrate is sourced from PubChem (CID 19591386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).