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

C12H22ClN — CID 19884490

IUPAC1-hexyl-1-methyl-2H-pyridin-1-ium chloride
SMILESCCCCCC[N+]1(C)C=CC=CC1.[Cl-]
InChIInChI=1S/C12H22N.ClH/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;/h6,8-9,11H,3-5,7,10,12H2,1-2H3;1H/q+1;/p-1
InChIKeyNQCGTURNQPKCRW-UHFFFAOYSA-M
MW215.77 g/mol
LogP0.10
Rot. Bonds5

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

1-hexyl-1-methyl-2H-pyridin-1-ium chloride (PubChem CID 19884490) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is 1-hexyl-1-methyl-2H-pyridin-1-ium chloride.

Molecular Properties

Compound Name1-hexyl-1-methyl-2H-pyridin-1-ium chloride
PubChem CID19884490
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC Name1-hexyl-1-methyl-2H-pyridin-1-ium chloride
SMILESCCCCCC[N+]1(C)C=CC=CC1.[Cl-]
InChIInChI=1S/C12H22N.ClH/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;/h6,8-9,11H,3-5,7,10,12H2,1-2H3;1H/q+1;/p-1
InChIKeyNQCGTURNQPKCRW-UHFFFAOYSA-M
XLogP0.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.77
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-methyl-2H-pyridin-1-ium chloride?
The IUPAC name of 1-hexyl-1-methyl-2H-pyridin-1-ium chloride (CID 19884490) is 1-hexyl-1-methyl-2H-pyridin-1-ium chloride.
What is the SMILES notation for 1-hexyl-1-methyl-2H-pyridin-1-ium chloride?
The canonical SMILES for 1-hexyl-1-methyl-2H-pyridin-1-ium chloride is CCCCCC[N+]1(C)C=CC=CC1.[Cl-].
What is the InChIKey of 1-hexyl-1-methyl-2H-pyridin-1-ium chloride?
The InChIKey is NQCGTURNQPKCRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22N.ClH/c1-3-4-5-7-10-13(2)11-8-6-9-12-13;/h6,8-9,11H,3-5,7,10,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-1-methyl-2H-pyridin-1-ium chloride?
1-hexyl-1-methyl-2H-pyridin-1-ium chloride has a molecular weight of 215.77 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-methyl-2H-pyridin-1-ium chloride is sourced from PubChem (CID 19884490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).