1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide

C14H18I2N2S2 — CID 172728060

IUPAC1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide
SMILESC[n+]1ccccc1CSSCc1cccc[n+]1C.[I-].[I-]
InChIInChI=1S/C14H18N2S2.2HI/c1-15-9-5-3-7-13(15)11-17-18-12-14-8-4-6-10-16(14)2;;/h3-10H,11-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyHKKHOICDYQDYCL-UHFFFAOYSA-L
MW532.25 g/mol
LogP-3.57
Rot. Bonds5

About 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide

1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide (PubChem CID 172728060) has the molecular formula C14H18I2N2S2 and a molecular weight of 532.25 g/mol. Its IUPAC name is 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide
PubChem CID172728060
Molecular FormulaC14H18I2N2S2
Molecular Weight532.25 g/mol
Exact Mass531.90
IUPAC Name1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide
SMILESC[n+]1ccccc1CSSCc1cccc[n+]1C.[I-].[I-]
InChIInChI=1S/C14H18N2S2.2HI/c1-15-9-5-3-7-13(15)11-17-18-12-14-8-4-6-10-16(14)2;;/h3-10H,11-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyHKKHOICDYQDYCL-UHFFFAOYSA-L
XLogP-3.57
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.25
LogP ≤ 5-3.57
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
CID 58017438
iodomethane;(1-methylpyridin-1-ium-2-yl)methanamine;iodide
CID 158947116
2-(2-chloroethyl)-1-methylpyridin-1-ium iodide
CID 10826863
2-butyl-1-methylpyridin-1-ium chloride
CID 66655977
1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium
CID 139533756
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
1-methyl-2-(4-methylpentyl)pyridin-1-ium
CID 58357284
tert-butyl-dimethyl-[(1-methylpyridin-1-ium-2-yl)methyl]germane
CID 139102151
1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide
CID 126957614
1-methyl-2-(phenylselanylmethyl)pyridin-1-ium
CID 51358024
12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid
CID 69480324
bis(dimethyl-bis[(1-methylpyridin-1-ium-2-yl)methyl]azanium);pentane
CID 90993522

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide?
The IUPAC name of 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide (CID 172728060) is 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide.
What is the SMILES notation for 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide?
The canonical SMILES for 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide is C[n+]1ccccc1CSSCc1cccc[n+]1C.[I-].[I-].
What is the InChIKey of 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide?
The InChIKey is HKKHOICDYQDYCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H18N2S2.2HI/c1-15-9-5-3-7-13(15)11-17-18-12-14-8-4-6-10-16(14)2;;/h3-10H,11-12H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide?
1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide has a molecular weight of 532.25 g/mol, XLogP of -3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide is sourced from PubChem (CID 172728060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).