1-hexadecylpyridin-1-ium

C42H76N2+2 — CID 159475499

IUPAC1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/2C21H38N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h2*15,17-18,20-21H,2-14,16,19H2,1H3/q2*+1
InChIKeyLWIDHXZHWZWROR-UHFFFAOYSA-N
MW609.08 g/mol
LogP12.91
Rot. Bonds30

About 1-hexadecylpyridin-1-ium

1-hexadecylpyridin-1-ium (PubChem CID 159475499) has the molecular formula C42H76N2+2 and a molecular weight of 609.08 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium
PubChem CID159475499
Molecular FormulaC42H76N2+2
Molecular Weight609.08 g/mol
Exact Mass608.60
IUPAC Name1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/2C21H38N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h2*15,17-18,20-21H,2-14,16,19H2,1H3/q2*+1
InChIKeyLWIDHXZHWZWROR-UHFFFAOYSA-N
XLogP12.91
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 512.91
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_1', 'substructure': 'N/A'}

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Related Compounds

1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium?
The IUPAC name of 1-hexadecylpyridin-1-ium (CID 159475499) is 1-hexadecylpyridin-1-ium.
What is the SMILES notation for 1-hexadecylpyridin-1-ium?
The canonical SMILES for 1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 1-hexadecylpyridin-1-ium?
The InChIKey is LWIDHXZHWZWROR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H38N/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h2*15,17-18,20-21H,2-14,16,19H2,1H3/q2*+1.
What are the key properties of 1-hexadecylpyridin-1-ium?
1-hexadecylpyridin-1-ium has a molecular weight of 609.08 g/mol, XLogP of 12.91, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium is sourced from PubChem (CID 159475499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).