10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium

C30H44F3N2O4+ — CID 10392861

IUPAC10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C30H43F3N2O4/c1-21-25(28(36)38-6)27(23-17-13-14-18-24(23)30(31,32)33)26(22(2)34-21)29(37)39-20-16-12-10-8-7-9-11-15-19-35(3,4)5/h13-14,17-18,27H,7-12,15-16,19-20H2,1-6H3/p+1
InChIKeyWMFWHCRTHYQHGI-UHFFFAOYSA-O
MW553.69 g/mol
LogP6.48
Rot. Bonds14

About 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium

10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium (PubChem CID 10392861) has the molecular formula C30H44F3N2O4+ and a molecular weight of 553.69 g/mol. Its IUPAC name is 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium.

Molecular Properties

Compound Name10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium
PubChem CID10392861
Molecular FormulaC30H44F3N2O4+
Molecular Weight553.69 g/mol
Exact Mass553.32
IUPAC Name10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C30H43F3N2O4/c1-21-25(28(36)38-6)27(23-17-13-14-18-24(23)30(31,32)33)26(22(2)34-21)29(37)39-20-16-12-10-8-7-9-11-15-19-35(3,4)5/h13-14,17-18,27H,7-12,15-16,19-20H2,1-6H3/p+1
InChIKeyWMFWHCRTHYQHGI-UHFFFAOYSA-O
XLogP6.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 56.48
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 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium?
The IUPAC name of 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium (CID 10392861) is 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium.
What is the SMILES notation for 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium?
The canonical SMILES for 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium?
The InChIKey is WMFWHCRTHYQHGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H43F3N2O4/c1-21-25(28(36)38-6)27(23-17-13-14-18-24(23)30(31,32)33)26(22(2)34-21)29(37)39-20-16-12-10-8-7-9-11-15-19-35(3,4)5/h13-14,17-18,27H,7-12,15-16,19-20H2,1-6H3/p+1.
What are the key properties of 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium?
10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium has a molecular weight of 553.69 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxydecyl-trimethylazanium is sourced from PubChem (CID 10392861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).