1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium

C16H24N2S2+2 — CID 143546887

IUPAC1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium
SMILESCCSSCC[n+]1ccc(C)cc1.Cc1cc[nH+]cc1
InChIInChI=1S/C10H16NS2.C6H7N/c1-3-12-13-9-8-11-6-4-10(2)5-7-11;1-6-2-4-7-5-3-6/h4-7H,3,8-9H2,1-2H3;2-5H,1H3/q+1;/p+1
InChIKeyRRJCAQNZJZSFED-UHFFFAOYSA-O
MW308.52 g/mol
LogP3.49
Rot. Bonds5

About 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium

1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium (PubChem CID 143546887) has the molecular formula C16H24N2S2+2 and a molecular weight of 308.52 g/mol. Its IUPAC name is 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium.

Molecular Properties

Compound Name1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium
PubChem CID143546887
Molecular FormulaC16H24N2S2+2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Name1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium
SMILESCCSSCC[n+]1ccc(C)cc1.Cc1cc[nH+]cc1
InChIInChI=1S/C10H16NS2.C6H7N/c1-3-12-13-9-8-11-6-4-10(2)5-7-11;1-6-2-4-7-5-3-6/h4-7H,3,8-9H2,1-2H3;2-5H,1H3/q+1;/p+1
InChIKeyRRJCAQNZJZSFED-UHFFFAOYSA-O
XLogP3.49
TPSA18.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 53.49
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'}

Analyze 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium with MolForge

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Related Compounds

4-methyl-1-(2-methylsulfanylethyl)pyridin-1-ium
CID 89327943
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
N-methyl-N-[2-[2-[methyl-[2-(4-methylpyridin-1-ium-1-yl)ethyl]amino]ethyldisulfanyl]ethyl]-2-(4-methylpyridin-1-ium-1-yl)ethanamine
CID 58112935
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
4-methyl-1-propylpyridin-1-ium iodide
CID 15904240
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
CID 132574963
1-ethyl-4-methylpyridin-1-ium bromide
CID 14358228
4-methyl-1-propylpyridin-1-ium cyanide
CID 171571346
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 24742848
ethanol;1-ethyl-4-methylpyridin-1-ium
CID 91117915

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium?
The IUPAC name of 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium (CID 143546887) is 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium.
What is the SMILES notation for 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium?
The canonical SMILES for 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium is CCSSCC[n+]1ccc(C)cc1.Cc1cc[nH+]cc1.
What is the InChIKey of 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium?
The InChIKey is RRJCAQNZJZSFED-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16NS2.C6H7N/c1-3-12-13-9-8-11-6-4-10(2)5-7-11;1-6-2-4-7-5-3-6/h4-7H,3,8-9H2,1-2H3;2-5H,1H3/q+1;/p+1.
What are the key properties of 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium?
1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium has a molecular weight of 308.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethyldisulfanyl)ethyl]-4-methylpyridin-1-ium;4-methylpyridin-1-ium is sourced from PubChem (CID 143546887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).