[diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate

C11H26N2O4S2 — CID 87470655

IUPAC[diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate
SMILESCCCSC(N(CC)CC)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C10H23N2S.CH4O4S/c1-6-9-13-10(11(4)5)12(7-2)8-3;1-5-6(2,3)4/h6-9H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNPNZGKWCXWPCTN-UHFFFAOYSA-M
MW314.47 g/mol
LogP1.19
Rot. Bonds5

About [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate

[diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate (PubChem CID 87470655) has the molecular formula C11H26N2O4S2 and a molecular weight of 314.47 g/mol. Its IUPAC name is [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Name[diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate
PubChem CID87470655
Molecular FormulaC11H26N2O4S2
Molecular Weight314.47 g/mol
Exact Mass314.13
IUPAC Name[diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate
SMILESCCCSC(N(CC)CC)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C10H23N2S.CH4O4S/c1-6-9-13-10(11(4)5)12(7-2)8-3;1-5-6(2,3)4/h6-9H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNPNZGKWCXWPCTN-UHFFFAOYSA-M
XLogP1.19
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 51.19
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
[diethylamino(methylsulfanyl)methylidene]-dimethylazanium iodide
CID 87470963
[dimethylamino(methylsulfanyl)methylidene]-dimethylazanium;ethyl sulfate
CID 86645099
[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 159351966
[chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
CID 86063868
gold(1+);methyl sulfate
CID 11965801
diethylaminomethylidene(diethyl)azanium;methyl sulfate
CID 86651393
methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate
CID 155744075
2-[2-(diethylamino)-2-oxoethoxy]-N,N-diethylacetamide
CID 12729092
N,N-diethyl-2-nitroacetamide
CID 108814427
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
[dimethylamino-[ethyl(prop-2-enyl)amino]methylidene]-dimethylazanium;hydrogen sulfate
CID 175264091

Frequently Asked Questions

What is the IUPAC name of [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate?
The IUPAC name of [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate (CID 87470655) is [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate.
What is the SMILES notation for [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate?
The canonical SMILES for [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate is CCCSC(N(CC)CC)=[N+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate?
The InChIKey is NPNZGKWCXWPCTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H23N2S.CH4O4S/c1-6-9-13-10(11(4)5)12(7-2)8-3;1-5-6(2,3)4/h6-9H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate?
[diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate has a molecular weight of 314.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diethylamino(propylsulfanyl)methylidene]-dimethylazanium;methyl sulfate is sourced from PubChem (CID 87470655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).