[3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate

C30H37F2N2O2+ — CID 123486324

IUPAC[3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate
SMILESCCCCc1cc[n+](C)c(-c2c(F)cc(F)cc2C(CC)(CC)C(C)COC(=O)c2ccccn2)c1
InChIInChI=1S/C30H37F2N2O2/c1-6-9-12-22-14-16-34(5)27(17-22)28-24(18-23(31)19-25(28)32)30(7-2,8-3)21(4)20-36-29(35)26-13-10-11-15-33-26/h10-11,13-19,21H,6-9,12,20H2,1-5H3/q+1
InChIKeyKKLAIEOIPKWPGK-UHFFFAOYSA-N
MW495.63 g/mol
LogP6.74
Rot. Bonds11

About [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate

[3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate (PubChem CID 123486324) has the molecular formula C30H37F2N2O2+ and a molecular weight of 495.63 g/mol. Its IUPAC name is [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate
PubChem CID123486324
Molecular FormulaC30H37F2N2O2+
Molecular Weight495.63 g/mol
Exact Mass495.28
IUPAC Name[3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate
SMILESCCCCc1cc[n+](C)c(-c2c(F)cc(F)cc2C(CC)(CC)C(C)COC(=O)c2ccccn2)c1
InChIInChI=1S/C30H37F2N2O2/c1-6-9-12-22-14-16-34(5)27(17-22)28-24(18-23(31)19-25(28)32)30(7-2,8-3)21(4)20-36-29(35)26-13-10-11-15-33-26/h10-11,13-19,21H,6-9,12,20H2,1-5H3/q+1
InChIKeyKKLAIEOIPKWPGK-UHFFFAOYSA-N
XLogP6.74
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
CID 24686057
Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
Ethyl isoquinolin-3-carboxylate
CID 11435602
ethyl 9H-indeno[2,1-c]pyridine-3-carboxylate
CID 4713448
ethyl 5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 44411453
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate
CID 166626296
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
1-(1-Isoquinolyl)-2-methylpropyl benzoate
CID 2825155
Pyridin-2-ylmethyl 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 4780284
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate?
The IUPAC name of [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate (CID 123486324) is [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate.
What is the SMILES notation for [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate?
The canonical SMILES for [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate is CCCCc1cc[n+](C)c(-c2c(F)cc(F)cc2C(CC)(CC)C(C)COC(=O)c2ccccn2)c1.
What is the InChIKey of [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate?
The InChIKey is KKLAIEOIPKWPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N2O2/c1-6-9-12-22-14-16-34(5)27(17-22)28-24(18-23(31)19-25(28)32)30(7-2,8-3)21(4)20-36-29(35)26-13-10-11-15-33-26/h10-11,13-19,21H,6-9,12,20H2,1-5H3/q+1.
What are the key properties of [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate?
[3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate has a molecular weight of 495.63 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-butyl-1-methylpyridin-1-ium-2-yl)-3,5-difluorophenyl]-3-ethyl-2-methylpentyl] pyridine-2-carboxylate is sourced from PubChem (CID 123486324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).