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

C12H22N+ — CID 19884491

IUPAC1-hexyl-1-methyl-2H-pyridin-1-ium
SMILESCCCCCC[N+]1(C)C=CC=CC1
InChIInChI=1S/C12H22N/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/q+1
InChIKeyVLKZUPVNPDWVTI-UHFFFAOYSA-N
MW180.31 g/mol
LogP3.10
Rot. Bonds5

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

1-hexyl-1-methyl-2H-pyridin-1-ium (PubChem CID 19884491) has the molecular formula C12H22N+ and a molecular weight of 180.31 g/mol. Its IUPAC name is 1-hexyl-1-methyl-2H-pyridin-1-ium.

Molecular Properties

Compound Name1-hexyl-1-methyl-2H-pyridin-1-ium
PubChem CID19884491
Molecular FormulaC12H22N+
Molecular Weight180.31 g/mol
Exact Mass180.17
IUPAC Name1-hexyl-1-methyl-2H-pyridin-1-ium
SMILESCCCCCC[N+]1(C)C=CC=CC1
InChIInChI=1S/C12H22N/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/q+1
InChIKeyVLKZUPVNPDWVTI-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-hexadecylpyridine
CID 14178862
n-Butylpyridine
CID 17938176
N-dodecyl-N-methylpyridinium bromide
CID 18323155
1-Octylpyridine
CID 19876511
1-Butyl-1-methylpyridinium chloride
CID 19979781
1-n-Dodecylpyridine
CID 23024641
N-octadecylpyridine
CID 23024642
1-Butyl-4-(dimethylamino)pyridine
CID 23048244
3-Methyl-1-butylpyridine
CID 66729190
N-decylpyridine
CID 70479842
N-Cetyl-pyridin-hydrobromid
CID 70541737
1-Butyl-pyridine hydrochloride
CID 141072734

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-methyl-2H-pyridin-1-ium?
The IUPAC name of 1-hexyl-1-methyl-2H-pyridin-1-ium (CID 19884491) is 1-hexyl-1-methyl-2H-pyridin-1-ium.
What is the SMILES notation for 1-hexyl-1-methyl-2H-pyridin-1-ium?
The canonical SMILES for 1-hexyl-1-methyl-2H-pyridin-1-ium is CCCCCC[N+]1(C)C=CC=CC1.
What is the InChIKey of 1-hexyl-1-methyl-2H-pyridin-1-ium?
The InChIKey is VLKZUPVNPDWVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N/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/q+1.
What are the key properties of 1-hexyl-1-methyl-2H-pyridin-1-ium?
1-hexyl-1-methyl-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-hexyl-1-methyl-2H-pyridin-1-ium is sourced from PubChem (CID 19884491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).