1-hexadecylpyridin-1-ium;methanamine;chloride

C22H43ClN2 — CID 173138894

IUPAC1-hexadecylpyridin-1-ium;methanamine;chloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CN.[Cl-]
InChIInChI=1S/C21H38N.CH5N.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;/h15,17-18,20-21H,2-14,16,19H2,1H3;2H2,1H3;1H/q+1;;/p-1
InChIKeyPOLFGFRSSXPLSY-UHFFFAOYSA-M
MW371.05 g/mol
LogP3.03
Rot. Bonds15

About 1-hexadecylpyridin-1-ium;methanamine;chloride

1-hexadecylpyridin-1-ium;methanamine;chloride (PubChem CID 173138894) has the molecular formula C22H43ClN2 and a molecular weight of 371.05 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;methanamine;chloride.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;methanamine;chloride
PubChem CID173138894
Molecular FormulaC22H43ClN2
Molecular Weight371.05 g/mol
Exact Mass370.31
IUPAC Name1-hexadecylpyridin-1-ium;methanamine;chloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CN.[Cl-]
InChIInChI=1S/C21H38N.CH5N.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;/h15,17-18,20-21H,2-14,16,19H2,1H3;2H2,1H3;1H/q+1;;/p-1
InChIKeyPOLFGFRSSXPLSY-UHFFFAOYSA-M
XLogP3.03
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.05
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-hexadecylpyridin-1-ium;trimethylazanium;dichloride
CID 140707728

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;methanamine;chloride?
The IUPAC name of 1-hexadecylpyridin-1-ium;methanamine;chloride (CID 173138894) is 1-hexadecylpyridin-1-ium;methanamine;chloride.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;methanamine;chloride?
The canonical SMILES for 1-hexadecylpyridin-1-ium;methanamine;chloride is CCCCCCCCCCCCCCCC[n+]1ccccc1.CN.[Cl-].
What is the InChIKey of 1-hexadecylpyridin-1-ium;methanamine;chloride?
The InChIKey is POLFGFRSSXPLSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.CH5N.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;/h15,17-18,20-21H,2-14,16,19H2,1H3;2H2,1H3;1H/q+1;;/p-1.
What are the key properties of 1-hexadecylpyridin-1-ium;methanamine;chloride?
1-hexadecylpyridin-1-ium;methanamine;chloride has a molecular weight of 371.05 g/mol, XLogP of 3.03, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium;methanamine;chloride is sourced from PubChem (CID 173138894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).