potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate

C12H11KN2O4S2 — CID 88738121

IUPACpotassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate
SMILESCC(=O)[O-].[K+].[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2S2.C2H4O2.K/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;1-2(3)4;/h1-8H;1H3,(H,3,4);/q;;+1/p-1
InChIKeyLGAYLQVTNAVSIG-UHFFFAOYSA-M
MW350.46 g/mol
LogP-2.49
Rot. Bonds3

About potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate

potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate (PubChem CID 88738121) has the molecular formula C12H11KN2O4S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate.

Molecular Properties

Compound Namepotassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate
PubChem CID88738121
Molecular FormulaC12H11KN2O4S2
Molecular Weight350.46 g/mol
Exact Mass349.98
IUPAC Namepotassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate
SMILESCC(=O)[O-].[K+].[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2S2.C2H4O2.K/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;1-2(3)4;/h1-8H;1H3,(H,3,4);/q;;+1/p-1
InChIKeyLGAYLQVTNAVSIG-UHFFFAOYSA-M
XLogP-2.49
TPSA94.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 5-2.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate
CID 88736810
magnesium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichloride
CID 21321249
barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate
CID 173429899
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
2-(tert-butyldisulfanyl)-1-oxidopyridin-1-ium
CID 13386159
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
CID 139068181
2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium
CID 14946843
1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium
CID 57207896
N-[2,2,2-trichloro-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]acetamide
CID 13471203
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 51183749
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 95568485
(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795389

Frequently Asked Questions

What is the IUPAC name of potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate?
The IUPAC name of potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate (CID 88738121) is potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate.
What is the SMILES notation for potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate?
The canonical SMILES for potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate is CC(=O)[O-].[K+].[O-][n+]1ccccc1SSc1cccc[n+]1[O-].
What is the InChIKey of potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate?
The InChIKey is LGAYLQVTNAVSIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2O2S2.C2H4O2.K/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;1-2(3)4;/h1-8H;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate?
potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate has a molecular weight of 350.46 g/mol, XLogP of -2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;acetate is sourced from PubChem (CID 88738121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).