1-butyl-1-propyl-2H-pyridin-1-ium

C12H22N+ — CID 141109000

IUPAC1-butyl-1-propyl-2H-pyridin-1-ium
SMILESCCCC[N+]1(CCC)C=CC=CC1
InChIInChI=1S/C12H22N/c1-3-5-10-13(9-4-2)11-7-6-8-12-13/h6-8,11H,3-5,9-10,12H2,1-2H3/q+1
InChIKeyKYNZPMBGAIEKQK-UHFFFAOYSA-N
MW180.31 g/mol
LogP3.10
Rot. Bonds5

About 1-butyl-1-propyl-2H-pyridin-1-ium

1-butyl-1-propyl-2H-pyridin-1-ium (PubChem CID 141109000) has the molecular formula C12H22N+ and a molecular weight of 180.31 g/mol. Its IUPAC name is 1-butyl-1-propyl-2H-pyridin-1-ium.

Molecular Properties

Compound Name1-butyl-1-propyl-2H-pyridin-1-ium
PubChem CID141109000
Molecular FormulaC12H22N+
Molecular Weight180.31 g/mol
Exact Mass180.17
IUPAC Name1-butyl-1-propyl-2H-pyridin-1-ium
SMILESCCCC[N+]1(CCC)C=CC=CC1
InChIInChI=1S/C12H22N/c1-3-5-10-13(9-4-2)11-7-6-8-12-13/h6-8,11H,3-5,9-10,12H2,1-2H3/q+1
InChIKeyKYNZPMBGAIEKQK-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium
CID 141234390
1-butyl-1-methyl-2H-pyridin-1-ium bromide
CID 129314079
1-butyl-1-methyl-2H-pyridin-1-ium chloride
CID 19979781
1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate
CID 175999412
bis(trifluoromethylsulfonyl)azanide;1-ethyl-1-heptyl-2H-pyridin-1-ium
CID 141234405
1-butyl-1-hexylpyrrol-1-ium chloride
CID 171634023
1-hexyl-1-octylpyrrol-1-ium
CID 90987302
1-butyl-1-methylpyrrol-1-ium bromide
CID 141263825
1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
CID 159090205
1-hexyl-3-methyl-1-pentyl-2H-imidazol-1-ium
CID 175091850
benzene;cyclopenta-1,3-diene;ethane;bis(pentane);propane
CID 162102080
1-heptyl-1-methylpyrrol-1-ium cyanide
CID 171615710

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-propyl-2H-pyridin-1-ium?
The IUPAC name of 1-butyl-1-propyl-2H-pyridin-1-ium (CID 141109000) is 1-butyl-1-propyl-2H-pyridin-1-ium.
What is the SMILES notation for 1-butyl-1-propyl-2H-pyridin-1-ium?
The canonical SMILES for 1-butyl-1-propyl-2H-pyridin-1-ium is CCCC[N+]1(CCC)C=CC=CC1.
What is the InChIKey of 1-butyl-1-propyl-2H-pyridin-1-ium?
The InChIKey is KYNZPMBGAIEKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N/c1-3-5-10-13(9-4-2)11-7-6-8-12-13/h6-8,11H,3-5,9-10,12H2,1-2H3/q+1.
What are the key properties of 1-butyl-1-propyl-2H-pyridin-1-ium?
1-butyl-1-propyl-2H-pyridin-1-ium has a molecular weight of 180.31 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-propyl-2H-pyridin-1-ium is sourced from PubChem (CID 141109000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).