1-hexadecylpyridin-1-ium;pyridine;hydrochloride

C26H44ClN2+ — CID 174613453

IUPAC1-hexadecylpyridin-1-ium;pyridine;hydrochloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.Cl.c1ccncc1
InChIInChI=1S/C21H38N.C5H5N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-4-6-5-3-1;/h15,17-18,20-21H,2-14,16,19H2,1H3;1-5H;1H/q+1;;
InChIKeyVBYKTVPLMNAVKX-UHFFFAOYSA-N
MW420.11 g/mol
LogP7.96
Rot. Bonds15

About 1-hexadecylpyridin-1-ium;pyridine;hydrochloride

1-hexadecylpyridin-1-ium;pyridine;hydrochloride (PubChem CID 174613453) has the molecular formula C26H44ClN2+ and a molecular weight of 420.11 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;pyridine;hydrochloride.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;pyridine;hydrochloride
PubChem CID174613453
Molecular FormulaC26H44ClN2+
Molecular Weight420.11 g/mol
Exact Mass419.32
IUPAC Name1-hexadecylpyridin-1-ium;pyridine;hydrochloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.Cl.c1ccncc1
InChIInChI=1S/C21H38N.C5H5N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-4-6-5-3-1;/h15,17-18,20-21H,2-14,16,19H2,1H3;1-5H;1H/q+1;;
InChIKeyVBYKTVPLMNAVKX-UHFFFAOYSA-N
XLogP7.96
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.11
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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1-hexadecylpyridin-1-ium;hydrochloride
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1-dodecylpyridin-1-ium
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1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;pyridine;hydrochloride?
The IUPAC name of 1-hexadecylpyridin-1-ium;pyridine;hydrochloride (CID 174613453) is 1-hexadecylpyridin-1-ium;pyridine;hydrochloride.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;pyridine;hydrochloride?
The canonical SMILES for 1-hexadecylpyridin-1-ium;pyridine;hydrochloride is CCCCCCCCCCCCCCCC[n+]1ccccc1.Cl.c1ccncc1.
What is the InChIKey of 1-hexadecylpyridin-1-ium;pyridine;hydrochloride?
The InChIKey is VBYKTVPLMNAVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N.C5H5N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2-4-6-5-3-1;/h15,17-18,20-21H,2-14,16,19H2,1H3;1-5H;1H/q+1;;.
What are the key properties of 1-hexadecylpyridin-1-ium;pyridine;hydrochloride?
1-hexadecylpyridin-1-ium;pyridine;hydrochloride has a molecular weight of 420.11 g/mol, XLogP of 7.96, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium;pyridine;hydrochloride is sourced from PubChem (CID 174613453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).