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

C15H34N2O4S2 — CID 87472351

IUPAC[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate
SMILESCCCCCCCCSC(N(C)C)=[N+](C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C13H29N2S.C2H6O4S/c1-6-7-8-9-10-11-12-16-13(14(2)3)15(4)5;1-2-6-7(3,4)5/h6-12H2,1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyNSDZMBDHLQAELN-UHFFFAOYSA-M
MW370.58 g/mol
LogP2.75
Rot. Bonds9

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

[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate (PubChem CID 87472351) has the molecular formula C15H34N2O4S2 and a molecular weight of 370.58 g/mol. Its IUPAC name is [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate.

Molecular Properties

Compound Name[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate
PubChem CID87472351
Molecular FormulaC15H34N2O4S2
Molecular Weight370.58 g/mol
Exact Mass370.20
IUPAC Name[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate
SMILESCCCCCCCCSC(N(C)C)=[N+](C)C.CCOS(=O)(=O)[O-]
InChIInChI=1S/C13H29N2S.C2H6O4S/c1-6-7-8-9-10-11-12-16-13(14(2)3)15(4)5;1-2-6-7(3,4)5/h6-12H2,1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyNSDZMBDHLQAELN-UHFFFAOYSA-M
XLogP2.75
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[dimethylamino(nonylsulfanyl)methylidene]-dimethylazanium
CID 87805883
[dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate
CID 86645099
[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium
CID 59855519
[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium iodide
CID 87471269
ethyl sulfate;triethyl(octadecyl)azanium
CID 22993117
[diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate
CID 87470655
ethyl-methyl-propyl-undecylazanium;ethyl sulfate
CID 158020209
ethyl sulfate;tetramethylphosphanium
CID 161050866
ethyl sulfate;thulium(3+)
CID 25022214
cadmium(2+);ethyl sulfate
CID 57361489
dysprosium(3+);ethyl sulfate
CID 57346753
ethyl sulfate;yttrium(3+)
CID 57361497

Frequently Asked Questions

What is the IUPAC name of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate?
The IUPAC name of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate (CID 87472351) is [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate.
What is the SMILES notation for [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate?
The canonical SMILES for [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate is CCCCCCCCSC(N(C)C)=[N+](C)C.CCOS(=O)(=O)[O-].
What is the InChIKey of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate?
The InChIKey is NSDZMBDHLQAELN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29N2S.C2H6O4S/c1-6-7-8-9-10-11-12-16-13(14(2)3)15(4)5;1-2-6-7(3,4)5/h6-12H2,1-5H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate?
[dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate has a molecular weight of 370.58 g/mol, XLogP of 2.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(octylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate is sourced from PubChem (CID 87472351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).