8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium

C28H40F3N2O4+ — CID 10052526

IUPAC8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H39F3N2O4/c1-19-23(26(34)36-6)25(21-15-11-12-16-22(21)28(29,30)31)24(20(2)32-19)27(35)37-18-14-10-8-7-9-13-17-33(3,4)5/h11-12,15-16,25H,7-10,13-14,17-18H2,1-6H3/p+1
InChIKeyIEWMHZPNNRJVRZ-UHFFFAOYSA-O
MW525.63 g/mol
LogP5.70
Rot. Bonds12

About 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium

8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium (PubChem CID 10052526) has the molecular formula C28H40F3N2O4+ and a molecular weight of 525.63 g/mol. Its IUPAC name is 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium.

Molecular Properties

Compound Name8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium
PubChem CID10052526
Molecular FormulaC28H40F3N2O4+
Molecular Weight525.63 g/mol
Exact Mass525.29
IUPAC Name8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H39F3N2O4/c1-19-23(26(34)36-6)25(21-15-11-12-16-22(21)28(29,30)31)24(20(2)32-19)27(35)37-18-14-10-8-7-9-13-17-33(3,4)5/h11-12,15-16,25H,7-10,13-14,17-18H2,1-6H3/p+1
InChIKeyIEWMHZPNNRJVRZ-UHFFFAOYSA-O
XLogP5.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium?
The IUPAC name of 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium (CID 10052526) is 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium.
What is the SMILES notation for 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium?
The canonical SMILES for 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium?
The InChIKey is IEWMHZPNNRJVRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H39F3N2O4/c1-19-23(26(34)36-6)25(21-15-11-12-16-22(21)28(29,30)31)24(20(2)32-19)27(35)37-18-14-10-8-7-9-13-17-33(3,4)5/h11-12,15-16,25H,7-10,13-14,17-18H2,1-6H3/p+1.
What are the key properties of 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium?
8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium has a molecular weight of 525.63 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyoctyl-trimethylazanium is sourced from PubChem (CID 10052526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).