1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone

C17H22N2O+2 — CID 129290458

IUPAC1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone
SMILESCCc1cc[n+](CCC[n+]2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C17H22N2O/c1-3-16-5-11-18(12-6-16)9-4-10-19-13-7-17(8-14-19)15(2)20/h5-8,11-14H,3-4,9-10H2,1-2H3/q+2
InChIKeyHEYUZGLGXQFJGC-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.12
Rot. Bonds6

About 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone

1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone (PubChem CID 129290458) has the molecular formula C17H22N2O+2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone
PubChem CID129290458
Molecular FormulaC17H22N2O+2
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone
SMILESCCc1cc[n+](CCC[n+]2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C17H22N2O/c1-3-16-5-11-18(12-6-16)9-4-10-19-13-7-17(8-14-19)15(2)20/h5-8,11-14H,3-4,9-10H2,1-2H3/q+2
InChIKeyHEYUZGLGXQFJGC-UHFFFAOYSA-N
XLogP2.12
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
CID 71696335
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
1-(4-acetylpyridin-1-ium-1-yl)propan-2-one
CID 58160644
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
1-(4-ethylphenyl)ethanone;propanamide
CID 142891370
1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
CID 157248599
1-butyl-4-propylpyridin-1-ium acetate
CID 171570431
hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
CID 66605276
1-butyl-4-ethylpyridin-1-ium;methanesulfonate
CID 171570480
1-(1-hydroxypyridin-1-ium-4-yl)ethanone
CID 20670218
4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
CID 171571133
(E)-5-[3-(4-acetylpyridin-1-ium-1-yl)propylimino]-3-ethenylpent-3-en-2-one
CID 129290488

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone?
The IUPAC name of 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone (CID 129290458) is 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone?
The canonical SMILES for 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone is CCc1cc[n+](CCC[n+]2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone?
The InChIKey is HEYUZGLGXQFJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-16-5-11-18(12-6-16)9-4-10-19-13-7-17(8-14-19)15(2)20/h5-8,11-14H,3-4,9-10H2,1-2H3/q+2.
What are the key properties of 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone?
1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone has a molecular weight of 270.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone is sourced from PubChem (CID 129290458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).