(1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate

C23H22F6N2O — CID 135063226

About (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate

(1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 135063226) has the molecular formula C23H22F6N2O and a molecular weight of 456.43 g/mol. Its IUPAC name is (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

• Compound Name: (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
• PubChem CID: 135063226
• Molecular Formula: C23H22F6N2O
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.16
• IUPAC Name: (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
• SMILES: Cc1cc(C)cc(CC2=[N+](/N=C(\[O-])c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)c1
• InChI: InChI=1S/C23H22F6N2O/c1-14-7-15(2)9-16(8-14)10-20-5-3-4-6-31(20)30-21(32)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h7-9,11-13H,3-6,10H2,1-2H3
• InChIKey: QMDQUKDOKMDDGF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 38.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?

The IUPAC name of (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 135063226) is (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate.

What is the SMILES notation for (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?

The canonical SMILES for (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate is Cc1cc(C)cc(CC2=[N+](/N=C(\[O-])c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCCC2)c1.

What is the InChIKey of (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?

The InChIKey is QMDQUKDOKMDDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O/c1-14-7-15(2)9-16(8-14)10-20-5-3-4-6-31(20)30-21(32)17-11-18(22(24,25)26)13-19(12-17)23(27,28)29/h7-9,11-13H,3-6,10H2,1-2H3.

What are the key properties of (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate?

(1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 456.43 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-N-[6-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 135063226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).