disodium;1-hexadecylpyridin-1-ium

C21H38NNa2+3 — CID 67644127

IUPACdisodium;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.[Na+].[Na+]
InChIInChI=1S/C21H38N.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;;/q3*+1
InChIKeyZCLFJUNVSOMEMK-UHFFFAOYSA-N
MW350.52 g/mol
LogP0.46
Rot. Bonds15

About disodium;1-hexadecylpyridin-1-ium

disodium;1-hexadecylpyridin-1-ium (PubChem CID 67644127) has the molecular formula C21H38NNa2+3 and a molecular weight of 350.52 g/mol. Its IUPAC name is disodium;1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Namedisodium;1-hexadecylpyridin-1-ium
PubChem CID67644127
Molecular FormulaC21H38NNa2+3
Molecular Weight350.52 g/mol
Exact Mass350.28
IUPAC Namedisodium;1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.[Na+].[Na+]
InChIInChI=1S/C21H38N.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;;/q3*+1
InChIKeyZCLFJUNVSOMEMK-UHFFFAOYSA-N
XLogP0.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 50.46
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-hexadecylpyridin-1-ium
CID 159475499
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
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 disodium;1-hexadecylpyridin-1-ium?
The IUPAC name of disodium;1-hexadecylpyridin-1-ium (CID 67644127) is disodium;1-hexadecylpyridin-1-ium.
What is the SMILES notation for disodium;1-hexadecylpyridin-1-ium?
The canonical SMILES for disodium;1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;1-hexadecylpyridin-1-ium?
The InChIKey is ZCLFJUNVSOMEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;;/q3*+1.
What are the key properties of disodium;1-hexadecylpyridin-1-ium?
disodium;1-hexadecylpyridin-1-ium has a molecular weight of 350.52 g/mol, XLogP of 0.46, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-hexadecylpyridin-1-ium is sourced from PubChem (CID 67644127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).