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

C10H25N3O4S — CID 87469936

IUPAC[diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
SMILESCCN(CC)C(N(C)C)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C9H22N3.CH4O4S/c1-7-12(8-2)9(10(3)4)11(5)6;1-5-6(2,3)4/h7-8H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVFBKTWWBPIHXLE-UHFFFAOYSA-M
MW283.39 g/mol
LogP-0.39
Rot. Bonds3

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

[diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate (PubChem CID 87469936) has the molecular formula C10H25N3O4S and a molecular weight of 283.39 g/mol. Its IUPAC name is [diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Name[diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
PubChem CID87469936
Molecular FormulaC10H25N3O4S
Molecular Weight283.39 g/mol
Exact Mass283.16
IUPAC Name[diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
SMILESCCN(CC)C(N(C)C)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C9H22N3.CH4O4S/c1-7-12(8-2)9(10(3)4)11(5)6;1-5-6(2,3)4/h7-8H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyVFBKTWWBPIHXLE-UHFFFAOYSA-M
XLogP-0.39
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
The IUPAC name of [diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate (CID 87469936) is [diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate.
What is the SMILES notation for [diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
The canonical SMILES for [diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate is CCN(CC)C(N(C)C)=[N+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of [diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
The InChIKey is VFBKTWWBPIHXLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22N3.CH4O4S/c1-7-12(8-2)9(10(3)4)11(5)6;1-5-6(2,3)4/h7-8H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of [diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
[diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate has a molecular weight of 283.39 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [diethylamino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate is sourced from PubChem (CID 87469936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).