[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

C66H82Cl2F3N6O7+3 — CID 162055648

About [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (PubChem CID 162055648) has the molecular formula C66H82Cl2F3N6O7+3 and a molecular weight of 1199.32 g/mol. Its IUPAC name is [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

Molecular Properties

• Compound Name: [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
• PubChem CID: 162055648
• Molecular Formula: C66H82Cl2F3N6O7+3
• Molecular Weight: 1199.32 g/mol
• Exact Mass: 1197.56
• IUPAC Name: [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
• SMILES: COc1cccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)c1.C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CCOCC1.Cc1cc(Cl)ccc1C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1
• InChI: InChI=1S/C22H24ClF3N2O2.C22H27ClN2O2.C22H28N2O3/c1-28(2,18-9-11-30-12-10-18)14-15-3-6-17(7-4-15)27-21(29)16-5-8-20(23)19(13-16)22(24,25)26;1-16-14-18(23)6-9-21(16)22(26)24-19-7-4-17(5-8-19)15-25(2,3)20-10-12-27-13-11-20;1-24(2,20-11-13-27-14-12-20)16-17-7-9-19(10-8-17)23-22(25)18-5-4-6-21(15-18)26-3/h3-8,13,18H,9-12,14H2,1-2H3;4-9,14,20H,10-13,15H2,1-3H3;4-10,15,20H,11-14,16H2,1-3H3/p+3
• InChIKey: YZDILZGWDMTSPH-UHFFFAOYSA-Q
• XLogP: 13.73
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.32
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

The IUPAC name of [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (CID 162055648) is [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

What is the SMILES notation for [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

The canonical SMILES for [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is COc1cccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)c1.C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CCOCC1.Cc1cc(Cl)ccc1C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1.

What is the InChIKey of [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

The InChIKey is YZDILZGWDMTSPH-UHFFFAOYSA-Q. The full InChI is InChI=1S/C22H24ClF3N2O2.C22H27ClN2O2.C22H28N2O3/c1-28(2,18-9-11-30-12-10-18)14-15-3-6-17(7-4-15)27-21(29)16-5-8-20(23)19(13-16)22(24,25)26;1-16-14-18(23)6-9-21(16)22(26)24-19-7-4-17(5-8-19)15-25(2,3)20-10-12-27-13-11-20;1-24(2,20-11-13-27-14-12-20)16-17-7-9-19(10-8-17)23-22(25)18-5-4-6-21(15-18)26-3/h3-8,13,18H,9-12,14H2,1-2H3;4-9,14,20H,10-13,15H2,1-3H3;4-10,15,20H,11-14,16H2,1-3H3/p+3.

What are the key properties of [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?

[4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium has a molecular weight of 1199.32 g/mol, XLogP of 13.73, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-chloro-2-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium;[4-[(3-methoxybenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is sourced from PubChem (CID 162055648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).