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

C26H36F3N2O4+ — CID 10391126

IUPAC6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H35F3N2O4/c1-17-21(24(32)34-6)23(19-13-9-10-14-20(19)26(27,28)29)22(18(2)30-17)25(33)35-16-12-8-7-11-15-31(3,4)5/h9-10,13-14,23H,7-8,11-12,15-16H2,1-6H3/p+1
InChIKeyJCYWSLRBVSKYOR-UHFFFAOYSA-O
MW497.58 g/mol
LogP4.92
Rot. Bonds10

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

6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium (PubChem CID 10391126) has the molecular formula C26H36F3N2O4+ and a molecular weight of 497.58 g/mol. Its IUPAC name is 6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium.

Molecular Properties

Compound Name6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium
PubChem CID10391126
Molecular FormulaC26H36F3N2O4+
Molecular Weight497.58 g/mol
Exact Mass497.26
IUPAC Name6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H35F3N2O4/c1-17-21(24(32)34-6)23(19-13-9-10-14-20(19)26(27,28)29)22(18(2)30-17)25(33)35-16-12-8-7-11-15-31(3,4)5/h9-10,13-14,23H,7-8,11-12,15-16H2,1-6H3/p+1
InChIKeyJCYWSLRBVSKYOR-UHFFFAOYSA-O
XLogP4.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.92
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 6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium?
The IUPAC name of 6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium (CID 10391126) is 6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium.
What is the SMILES notation for 6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium?
The canonical SMILES for 6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium?
The InChIKey is JCYWSLRBVSKYOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35F3N2O4/c1-17-21(24(32)34-6)23(19-13-9-10-14-20(19)26(27,28)29)22(18(2)30-17)25(33)35-16-12-8-7-11-15-31(3,4)5/h9-10,13-14,23H,7-8,11-12,15-16H2,1-6H3/p+1.
What are the key properties of 6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium?
6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium has a molecular weight of 497.58 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carbonyl]oxyhexyl-trimethylazanium is sourced from PubChem (CID 10391126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).