1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium

C18H26N2S2+2 — CID 139533756

IUPAC1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium
SMILESC[n+]1ccccc1CCSCCSCCc1cccc[n+]1C
InChIInChI=1S/C18H26N2S2/c1-19-11-5-3-7-17(19)9-13-21-15-16-22-14-10-18-8-4-6-12-20(18)2/h3-8,11-12H,9-10,13-16H2,1-2H3/q+2
InChIKeyUPHAGHDVHJVXDM-UHFFFAOYSA-N
MW334.55 g/mol
LogP2.59
Rot. Bonds9

About 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium

1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium (PubChem CID 139533756) has the molecular formula C18H26N2S2+2 and a molecular weight of 334.55 g/mol. Its IUPAC name is 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium
PubChem CID139533756
Molecular FormulaC18H26N2S2+2
Molecular Weight334.55 g/mol
Exact Mass334.15
IUPAC Name1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium
SMILESC[n+]1ccccc1CCSCCSCCc1cccc[n+]1C
InChIInChI=1S/C18H26N2S2/c1-19-11-5-3-7-17(19)9-13-21-15-16-22-14-10-18-8-4-6-12-20(18)2/h3-8,11-12H,9-10,13-16H2,1-2H3/q+2
InChIKeyUPHAGHDVHJVXDM-UHFFFAOYSA-N
XLogP2.59
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium with MolForge

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Related Compounds

1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
CID 58017438
2-(2-chloroethyl)-1-methylpyridin-1-ium iodide
CID 10826863
2-butyl-1-methylpyridin-1-ium chloride
CID 66655977
1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide
CID 172728060
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
1-methyl-2-(4-methylpentyl)pyridin-1-ium
CID 58357284
iodomethane;(1-methylpyridin-1-ium-2-yl)methanamine;iodide
CID 158947116
3-[2-[2-[2-[2-[1-(3-sulfonatopropyl)pyridin-1-ium-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 139533778
12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid
CID 69480324
tert-butyl-dimethyl-[(1-methylpyridin-1-ium-2-yl)methyl]germane
CID 139102151
19-(1-methylpyridin-1-ium-2-yl)nonadecanoate
CID 172805806
1-methyl-2-(phenylselanylmethyl)pyridin-1-ium
CID 51358024

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium (CID 139533756) is 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium is C[n+]1ccccc1CCSCCSCCc1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium?
The InChIKey is UPHAGHDVHJVXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S2/c1-19-11-5-3-7-17(19)9-13-21-15-16-22-14-10-18-8-4-6-12-20(18)2/h3-8,11-12H,9-10,13-16H2,1-2H3/q+2.
What are the key properties of 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium?
1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium has a molecular weight of 334.55 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium is sourced from PubChem (CID 139533756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).