1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide

C20H26INS — CID 53396732

IUPAC1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide
SMILESCCCCCC[n+]1ccccc1C=Cc1ccc(SC)cc1.[I-]
InChIInChI=1S/C20H26NS.HI/c1-3-4-5-7-16-21-17-8-6-9-19(21)13-10-18-11-14-20(22-2)15-12-18;/h6,8-15,17H,3-5,7,16H2,1-2H3;1H/q+1;/p-1
InChIKeyRKCWHNGKCCRWJI-UHFFFAOYSA-M
MW439.41 g/mol
LogP2.45
Rot. Bonds8

About 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide

1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide (PubChem CID 53396732) has the molecular formula C20H26INS and a molecular weight of 439.41 g/mol. Its IUPAC name is 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide
PubChem CID53396732
Molecular FormulaC20H26INS
Molecular Weight439.41 g/mol
Exact Mass439.08
IUPAC Name1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide
SMILESCCCCCC[n+]1ccccc1C=Cc1ccc(SC)cc1.[I-]
InChIInChI=1S/C20H26NS.HI/c1-3-4-5-7-16-21-17-8-6-9-19(21)13-10-18-11-14-20(22-2)15-12-18;/h6,8-15,17H,3-5,7,16H2,1-2H3;1H/q+1;/p-1
InChIKeyRKCWHNGKCCRWJI-UHFFFAOYSA-M
XLogP2.45
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide
CID 70455196
6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
CID 23815962
2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
CID 10072245
1-dodecyl-2-ethenylpyridin-1-ium;trihydrobromide
CID 174628821
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
N,N-dibutyl-4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-2-yl]ethenyl]aniline
CID 89323987
5-ethyl-1-hexadecyl-2-[(E)-2-phenylethenyl]pyridin-1-ium
CID 5375861
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
1-butyl-2-ethenylpyridin-1-ium;methanol;iodide
CID 70476767
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide?
The IUPAC name of 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide (CID 53396732) is 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide is CCCCCC[n+]1ccccc1C=Cc1ccc(SC)cc1.[I-].
What is the InChIKey of 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide?
The InChIKey is RKCWHNGKCCRWJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26NS.HI/c1-3-4-5-7-16-21-17-8-6-9-19(21)13-10-18-11-14-20(22-2)15-12-18;/h6,8-15,17H,3-5,7,16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide?
1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide has a molecular weight of 439.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide is sourced from PubChem (CID 53396732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).