[acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane

C17H32N3O6S+ — CID 178019186

IUPAC[acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane
SMILESCC.CC(=O)OC(N(C)C)=[N+](C)C.CC(C)C(=O)ON1C(=O)CC(S)C1=O
InChIInChI=1S/C8H11NO4S.C7H15N2O2.C2H6/c1-4(2)8(12)13-9-6(10)3-5(14)7(9)11;1-6(10)11-7(8(2)3)9(4)5;1-2/h4-5,14H,3H2,1-2H3;1-5H3;1-2H3/q;+1;
InChIKeyXRBVBZRLSRJYOW-UHFFFAOYSA-N
MW406.53 g/mol
LogP0.92
Rot. Bonds2

About [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane

[acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane (PubChem CID 178019186) has the molecular formula C17H32N3O6S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane.

Molecular Properties

Compound Name[acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane
PubChem CID178019186
Molecular FormulaC17H32N3O6S+
Molecular Weight406.53 g/mol
Exact Mass406.20
IUPAC Name[acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane
SMILESCC.CC(=O)OC(N(C)C)=[N+](C)C.CC(C)C(=O)ON1C(=O)CC(S)C1=O
InChIInChI=1S/C8H11NO4S.C7H15N2O2.C2H6/c1-4(2)8(12)13-9-6(10)3-5(14)7(9)11;1-6(10)11-7(8(2)3)9(4)5;1-2/h4-5,14H,3H2,1-2H3;1-5H3;1-2H3/q;+1;
InChIKeyXRBVBZRLSRJYOW-UHFFFAOYSA-N
XLogP0.92
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate
CID 138475521
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) 2-methylpropanoate;1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 159700204
[3-(methyldisulfanyl)-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 178057653
(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl) acetate
CID 166731682
ethane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 144871508
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
methane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 158098437
[dimethylamino-[[(1R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]methylidene]-dimethylazanium
CID 44717714
(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-benzoylsulfanylacetate
CID 88940523
(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 122532298
[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 166779011
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane?
The IUPAC name of [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane (CID 178019186) is [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane.
What is the SMILES notation for [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane?
The canonical SMILES for [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane is CC.CC(=O)OC(N(C)C)=[N+](C)C.CC(C)C(=O)ON1C(=O)CC(S)C1=O.
What is the InChIKey of [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane?
The InChIKey is XRBVBZRLSRJYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S.C7H15N2O2.C2H6/c1-4(2)8(12)13-9-6(10)3-5(14)7(9)11;1-6(10)11-7(8(2)3)9(4)5;1-2/h4-5,14H,3H2,1-2H3;1-5H3;1-2H3/q;+1;.
What are the key properties of [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane?
[acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane has a molecular weight of 406.53 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(dimethylamino)methylidene]-dimethylazanium;(2,5-dioxo-3-sulfanylpyrrolidin-1-yl) 2-methylpropanoate;ethane is sourced from PubChem (CID 178019186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).