12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium

C32H48F3N2O4+ — CID 11757956

IUPAC12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C32H47F3N2O4/c1-23-27(30(38)40-6)29(25-19-15-16-20-26(25)32(33,34)35)28(24(2)36-23)31(39)41-22-18-14-12-10-8-7-9-11-13-17-21-37(3,4)5/h15-16,19-20,29H,7-14,17-18,21-22H2,1-6H3/p+1
InChIKeyOELJDZHXQRKFMR-UHFFFAOYSA-O
MW581.74 g/mol
LogP7.26
Rot. Bonds16

About 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium

12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium (PubChem CID 11757956) has the molecular formula C32H48F3N2O4+ and a molecular weight of 581.74 g/mol. Its IUPAC name is 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium.

Molecular Properties

Compound Name12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium
PubChem CID11757956
Molecular FormulaC32H48F3N2O4+
Molecular Weight581.74 g/mol
Exact Mass581.36
IUPAC Name12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C32H47F3N2O4/c1-23-27(30(38)40-6)29(25-19-15-16-20-26(25)32(33,34)35)28(24(2)36-23)31(39)41-22-18-14-12-10-8-7-9-11-13-17-21-37(3,4)5/h15-16,19-20,29H,7-14,17-18,21-22H2,1-6H3/p+1
InChIKeyOELJDZHXQRKFMR-UHFFFAOYSA-O
XLogP7.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 57.26
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 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium?
The IUPAC name of 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium (CID 11757956) is 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium.
What is the SMILES notation for 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium?
The canonical SMILES for 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium?
The InChIKey is OELJDZHXQRKFMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H47F3N2O4/c1-23-27(30(38)40-6)29(25-19-15-16-20-26(25)32(33,34)35)28(24(2)36-23)31(39)41-22-18-14-12-10-8-7-9-11-13-17-21-37(3,4)5/h15-16,19-20,29H,7-14,17-18,21-22H2,1-6H3/p+1.
What are the key properties of 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium?
12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium has a molecular weight of 581.74 g/mol, XLogP of 7.26, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydodecyl-trimethylazanium is sourced from PubChem (CID 11757956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).