2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium

C11H18NS2+ — CID 89468140

IUPAC2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium
SMILESCCCSSCC[n+]1ccccc1C
InChIInChI=1S/C11H18NS2/c1-3-9-13-14-10-8-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3/q+1
InChIKeyMZZBHGNUGFQAOP-UHFFFAOYSA-N
MW228.41 g/mol
LogP3.07
Rot. Bonds6

About 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium

2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium (PubChem CID 89468140) has the molecular formula C11H18NS2+ and a molecular weight of 228.41 g/mol. Its IUPAC name is 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium
PubChem CID89468140
Molecular FormulaC11H18NS2+
Molecular Weight228.41 g/mol
Exact Mass228.09
IUPAC Name2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium
SMILESCCCSSCC[n+]1ccccc1C
InChIInChI=1S/C11H18NS2/c1-3-9-13-14-10-8-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3/q+1
InChIKeyMZZBHGNUGFQAOP-UHFFFAOYSA-N
XLogP3.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-propylpyridin-1-ium
CID 3808515
1-butyl-2-methylpyridin-1-ium
CID 13240378
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864
2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 11455659
methanesulfonic acid;2-methyl-1-pentylpyridin-1-ium
CID 175583407
2-methyl-1-[2-[2-[2-[2-(2-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dichloride
CID 24742087
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
[amino-[4-(2-methylpyridin-1-ium-1-yl)butylsulfanyl]methylidene]azanium
CID 58112956
2-methyl-1-[5-(2-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512078
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-2-methylpyridin-1-ium)
CID 158229304
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium?
The IUPAC name of 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium (CID 89468140) is 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium.
What is the SMILES notation for 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium?
The canonical SMILES for 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium is CCCSSCC[n+]1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium?
The InChIKey is MZZBHGNUGFQAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NS2/c1-3-9-13-14-10-8-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3/q+1.
What are the key properties of 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium?
2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium has a molecular weight of 228.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(propyldisulfanyl)ethyl]pyridin-1-ium is sourced from PubChem (CID 89468140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).