16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium

C36H56F3N2O4+ — CID 10100618

About 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium

16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium (PubChem CID 10100618) has the molecular formula C36H56F3N2O4+ and a molecular weight of 637.85 g/mol. Its IUPAC name is 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium.

Molecular Properties

• Compound Name: 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium
• PubChem CID: 10100618
• Molecular Formula: C36H56F3N2O4+
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.42
• IUPAC Name: 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C36H55F3N2O4/c1-27-31(34(42)44-6)33(29-23-19-20-24-30(29)36(37,38)39)32(28(2)40-27)35(43)45-26-22-18-16-14-12-10-8-7-9-11-13-15-17-21-25-41(3,4)5/h19-20,23-24,33H,7-18,21-22,25-26H2,1-6H3/p+1
• InChIKey: IKCOPTIVXBNSMS-UHFFFAOYSA-O
• XLogP: 8.82
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium?

The IUPAC name of 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium (CID 10100618) is 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium.

What is the SMILES notation for 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium?

The canonical SMILES for 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F.

What is the InChIKey of 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium?

The InChIKey is IKCOPTIVXBNSMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H55F3N2O4/c1-27-31(34(42)44-6)33(29-23-19-20-24-30(29)36(37,38)39)32(28(2)40-27)35(43)45-26-22-18-16-14-12-10-8-7-9-11-13-15-17-21-25-41(3,4)5/h19-20,23-24,33H,7-18,21-22,25-26H2,1-6H3/p+1.

What are the key properties of 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium?

16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium has a molecular weight of 637.85 g/mol, XLogP of 8.82, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexadecyl-trimethylazanium is sourced from PubChem (CID 10100618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).