tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate

C25H37N2O2+ — CID 70110122

IUPACtetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)[n+]1cccc(-c2ccncc2)c1
InChIInChI=1S/C25H37N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-29-25(28)27-20-14-15-24(22-27)23-16-18-26-19-17-23/h14-20,22H,2-13,21H2,1H3/q+1
InChIKeyYKUHBGBWYFLQKT-UHFFFAOYSA-N
MW397.58 g/mol
LogP6.72
Rot. Bonds14

About tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate

tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate (PubChem CID 70110122) has the molecular formula C25H37N2O2+ and a molecular weight of 397.58 g/mol. Its IUPAC name is tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate
PubChem CID70110122
Molecular FormulaC25H37N2O2+
Molecular Weight397.58 g/mol
Exact Mass397.28
IUPAC Nametetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)[n+]1cccc(-c2ccncc2)c1
InChIInChI=1S/C25H37N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-29-25(28)27-20-14-15-24(22-27)23-16-18-26-19-17-23/h14-20,22H,2-13,21H2,1H3/q+1
InChIKeyYKUHBGBWYFLQKT-UHFFFAOYSA-N
XLogP6.72
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
pentyl pyridine-4-carboxylate
CID 531655
nonadecyl acetate;pyridine
CID 70392562
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
pentadecyl 1-oxidopyridin-1-ium-3-carboxylate
CID 54279257
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
hexadecyl 2-hydroxybenzoate;pyridine
CID 70399762
decyl 2-(4-phenylphenyl)acetate
CID 121280824

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate?
The IUPAC name of tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate (CID 70110122) is tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate.
What is the SMILES notation for tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate?
The canonical SMILES for tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate is CCCCCCCCCCCCCCOC(=O)[n+]1cccc(-c2ccncc2)c1.
What is the InChIKey of tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate?
The InChIKey is YKUHBGBWYFLQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-29-25(28)27-20-14-15-24(22-27)23-16-18-26-19-17-23/h14-20,22H,2-13,21H2,1H3/q+1.
What are the key properties of tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate?
tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate has a molecular weight of 397.58 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-pyridin-4-ylpyridin-1-ium-1-carboxylate is sourced from PubChem (CID 70110122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).