[dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate

C8H20N2O4S2 — CID 86645099

IUPAC[dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CSC(N(C)C)=[N+](C)C
InChIInChI=1S/C6H15N2S.C2H6O4S/c1-7(2)6(9-5)8(3)4;1-2-6-7(3,4)5/h1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyIPFCAIGNIVGHMV-UHFFFAOYSA-M
MW272.39 g/mol
LogP0.02
Rot. Bonds2

About [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate

[dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate (PubChem CID 86645099) has the molecular formula C8H20N2O4S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate.

Molecular Properties

Compound Name[dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate
PubChem CID86645099
Molecular FormulaC8H20N2O4S2
Molecular Weight272.39 g/mol
Exact Mass272.09
IUPAC Name[dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CSC(N(C)C)=[N+](C)C
InChIInChI=1S/C6H15N2S.C2H6O4S/c1-7(2)6(9-5)8(3)4;1-2-6-7(3,4)5/h1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyIPFCAIGNIVGHMV-UHFFFAOYSA-M
XLogP0.02
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate
CID 87472351
ethyl sulfate;tetramethylphosphanium
CID 161050866
ethyl sulfate;yttrium(3+)
CID 57361497
dysprosium(3+);ethyl sulfate
CID 57346753
cadmium(2+);ethyl sulfate
CID 57361489
ethyl sulfate;thulium(3+)
CID 25022214
ethyl sulfate;triethyl(methyl)azanium
CID 118676380
[diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate
CID 87470655
[chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
CID 86063868
ethyl-[5-[ethyl(dimethyl)azaniumyl]pentyl]-dimethylazanium;ethyl sulfate
CID 89422341
[diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide
CID 87470963
ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane
CID 175702679

Frequently Asked Questions

What is the IUPAC name of [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate?
The IUPAC name of [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate (CID 86645099) is [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate.
What is the SMILES notation for [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate?
The canonical SMILES for [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate is CCOS(=O)(=O)[O-].CSC(N(C)C)=[N+](C)C.
What is the InChIKey of [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate?
The InChIKey is IPFCAIGNIVGHMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15N2S.C2H6O4S/c1-7(2)6(9-5)8(3)4;1-2-6-7(3,4)5/h1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate?
[dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate has a molecular weight of 272.39 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate is sourced from PubChem (CID 86645099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).