1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride

C11H19ClN2 — CID 12039956

IUPAC1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCCCC[n+]1ccc(N(C)C)cc1.[Cl-]
InChIInChI=1S/C11H19N2.ClH/c1-4-5-8-13-9-6-11(7-10-13)12(2)3;/h6-7,9-10H,4-5,8H2,1-3H3;1H/q+1;/p-1
InChIKeyMGVHCLORELMWQF-UHFFFAOYSA-M
MW214.74 g/mol
LogP-1.16
Rot. Bonds4

About 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride

1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride (PubChem CID 12039956) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride.

Molecular Properties

Compound Name1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride
PubChem CID12039956
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Name1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCCCC[n+]1ccc(N(C)C)cc1.[Cl-]
InChIInChI=1S/C11H19N2.ClH/c1-4-5-8-13-9-6-11(7-10-13)12(2)3;/h6-7,9-10H,4-5,8H2,1-3H3;1H/q+1;/p-1
InChIKeyMGVHCLORELMWQF-UHFFFAOYSA-M
XLogP-1.16
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 5-1.16
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride?
The IUPAC name of 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride (CID 12039956) is 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride.
What is the SMILES notation for 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride?
The canonical SMILES for 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride is CCCC[n+]1ccc(N(C)C)cc1.[Cl-].
What is the InChIKey of 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride?
The InChIKey is MGVHCLORELMWQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19N2.ClH/c1-4-5-8-13-9-6-11(7-10-13)12(2)3;/h6-7,9-10H,4-5,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride?
1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride has a molecular weight of 214.74 g/mol, XLogP of -1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N,N-dimethylpyridin-1-ium-4-amine chloride is sourced from PubChem (CID 12039956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).