1-butyl-1-methyl-2H-pyridin-1-ium chloride

C10H18ClN — CID 19979781

IUPAC1-butyl-1-methyl-2H-pyridin-1-ium chloride
SMILESCCCC[N+]1(C)C=CC=CC1.[Cl-]
InChIInChI=1S/C10H18N.ClH/c1-3-4-8-11(2)9-6-5-7-10-11;/h5-7,9H,3-4,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyQPQNYZYDQQSXFC-UHFFFAOYSA-M
MW187.71 g/mol
LogP-0.68
Rot. Bonds3

About 1-butyl-1-methyl-2H-pyridin-1-ium chloride

1-butyl-1-methyl-2H-pyridin-1-ium chloride (PubChem CID 19979781) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is 1-butyl-1-methyl-2H-pyridin-1-ium chloride.

Molecular Properties

Compound Name1-butyl-1-methyl-2H-pyridin-1-ium chloride
PubChem CID19979781
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Name1-butyl-1-methyl-2H-pyridin-1-ium chloride
SMILESCCCC[N+]1(C)C=CC=CC1.[Cl-]
InChIInChI=1S/C10H18N.ClH/c1-3-4-8-11(2)9-6-5-7-10-11;/h5-7,9H,3-4,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyQPQNYZYDQQSXFC-UHFFFAOYSA-M
XLogP-0.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 5-0.68
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

1-butyl-1-methyl-2H-pyridin-1-ium bromide
CID 129314079
1-butyl-1-methyl-2H-pyridin-1-ium hexafluorophosphate
CID 175999412
1-butyl-1-propyl-2H-pyridin-1-ium
CID 141109000
1-butyl-1-hexylpyrrol-1-ium chloride
CID 171634023
1-butyl-1-methylpyrrol-1-ium bromide
CID 141263825
4-(1-butyl-1-methyl-2H-pyridin-1-ium-4-yl)pyridine
CID 175395110
1-hexyl-1-octylpyrrol-1-ium
CID 90987302
4-(1-methyl-1-tetradecyl-2H-pyridin-1-ium-4-yl)pyridine
CID 90022724
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-heptyl-1-methylpyrrol-1-ium cyanide
CID 171615710
bis(trifluoromethylsulfonyl)azanide;1-heptyl-1-propyl-2H-pyridin-1-ium
CID 141234390
bis(trifluoromethylsulfonyl)azanide;1-ethyl-1-heptyl-2H-pyridin-1-ium
CID 141234405

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methyl-2H-pyridin-1-ium chloride?
The IUPAC name of 1-butyl-1-methyl-2H-pyridin-1-ium chloride (CID 19979781) is 1-butyl-1-methyl-2H-pyridin-1-ium chloride.
What is the SMILES notation for 1-butyl-1-methyl-2H-pyridin-1-ium chloride?
The canonical SMILES for 1-butyl-1-methyl-2H-pyridin-1-ium chloride is CCCC[N+]1(C)C=CC=CC1.[Cl-].
What is the InChIKey of 1-butyl-1-methyl-2H-pyridin-1-ium chloride?
The InChIKey is QPQNYZYDQQSXFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18N.ClH/c1-3-4-8-11(2)9-6-5-7-10-11;/h5-7,9H,3-4,8,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-methyl-2H-pyridin-1-ium chloride?
1-butyl-1-methyl-2H-pyridin-1-ium chloride has a molecular weight of 187.71 g/mol, XLogP of -0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methyl-2H-pyridin-1-ium chloride is sourced from PubChem (CID 19979781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).