1-hexadecylpyridin-1-ium;sulfanide

C21H39NS — CID 86272743

IUPAC1-hexadecylpyridin-1-ium;sulfanide
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.[SH-]
InChIInChI=1S/C21H38N.H2S/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;1H2/q+1;/p-1
InChIKeyMXODSYCJECGFLO-UHFFFAOYSA-M
MW337.62 g/mol
LogP6.19
Rot. Bonds15

About 1-hexadecylpyridin-1-ium;sulfanide

1-hexadecylpyridin-1-ium;sulfanide (PubChem CID 86272743) has the molecular formula C21H39NS and a molecular weight of 337.62 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;sulfanide.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;sulfanide
PubChem CID86272743
Molecular FormulaC21H39NS
Molecular Weight337.62 g/mol
Exact Mass337.28
IUPAC Name1-hexadecylpyridin-1-ium;sulfanide
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.[SH-]
InChIInChI=1S/C21H38N.H2S/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;1H2/q+1;/p-1
InChIKeyMXODSYCJECGFLO-UHFFFAOYSA-M
XLogP6.19
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.62
LogP ≤ 56.19
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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
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;sulfanide?
The IUPAC name of 1-hexadecylpyridin-1-ium;sulfanide (CID 86272743) is 1-hexadecylpyridin-1-ium;sulfanide.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;sulfanide?
The canonical SMILES for 1-hexadecylpyridin-1-ium;sulfanide is CCCCCCCCCCCCCCCC[n+]1ccccc1.[SH-].
What is the InChIKey of 1-hexadecylpyridin-1-ium;sulfanide?
The InChIKey is MXODSYCJECGFLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.H2S/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;1H2/q+1;/p-1.
What are the key properties of 1-hexadecylpyridin-1-ium;sulfanide?
1-hexadecylpyridin-1-ium;sulfanide has a molecular weight of 337.62 g/mol, XLogP of 6.19, 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;sulfanide is sourced from PubChem (CID 86272743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).