1-hexadecylpyridin-1-ium;trimethylazanium;dichloride

C24H48Cl2N2 — CID 140707728

IUPAC1-hexadecylpyridin-1-ium;trimethylazanium;dichloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.C[NH+](C)C.[Cl-].[Cl-]
InChIInChI=1S/C21H38N.C3H9N.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-4(2)3;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1-3H3;2*1H/q+1;;;/p-1
InChIKeyMRWWAUQSETXXLO-UHFFFAOYSA-M
MW435.57 g/mol
LogP-0.78
Rot. Bonds15

About 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride

1-hexadecylpyridin-1-ium;trimethylazanium;dichloride (PubChem CID 140707728) has the molecular formula C24H48Cl2N2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;trimethylazanium;dichloride
PubChem CID140707728
Molecular FormulaC24H48Cl2N2
Molecular Weight435.57 g/mol
Exact Mass434.32
IUPAC Name1-hexadecylpyridin-1-ium;trimethylazanium;dichloride
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.C[NH+](C)C.[Cl-].[Cl-]
InChIInChI=1S/C21H38N.C3H9N.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-4(2)3;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1-3H3;2*1H/q+1;;;/p-1
InChIKeyMRWWAUQSETXXLO-UHFFFAOYSA-M
XLogP-0.78
TPSA8.32 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
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-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium;methanamine;chloride
CID 173138894
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
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride?
The IUPAC name of 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride (CID 140707728) is 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride?
The canonical SMILES for 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride is CCCCCCCCCCCCCCCC[n+]1ccccc1.C[NH+](C)C.[Cl-].[Cl-].
What is the InChIKey of 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride?
The InChIKey is MRWWAUQSETXXLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C3H9N.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-4(2)3;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1-3H3;2*1H/q+1;;;/p-1.
What are the key properties of 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride?
1-hexadecylpyridin-1-ium;trimethylazanium;dichloride has a molecular weight of 435.57 g/mol, XLogP of -0.78, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium;trimethylazanium;dichloride is sourced from PubChem (CID 140707728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).