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

C6H17N3O4S — CID 170620117

IUPAC[amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
SMILESCN(C)C(N)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C5H13N3.CH4O4S/c1-7(2)5(6)8(3)4;1-5-6(2,3)4/h6H,1-4H3;1H3,(H,2,3,4)
InChIKeyWPAUGOVCXRJZLN-UHFFFAOYSA-N
MW227.29 g/mol
LogP-1.77
Rot. Bonds1

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

[amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate (PubChem CID 170620117) has the molecular formula C6H17N3O4S and a molecular weight of 227.29 g/mol. Its IUPAC name is [amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Name[amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
PubChem CID170620117
Molecular FormulaC6H17N3O4S
Molecular Weight227.29 g/mol
Exact Mass227.09
IUPAC Name[amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
SMILESCN(C)C(N)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C5H13N3.CH4O4S/c1-7(2)5(6)8(3)4;1-5-6(2,3)4/h6H,1-4H3;1H3,(H,2,3,4)
InChIKeyWPAUGOVCXRJZLN-UHFFFAOYSA-N
XLogP-1.77
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
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 [amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
The IUPAC name of [amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate (CID 170620117) is [amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate.
What is the SMILES notation for [amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
The canonical SMILES for [amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate is CN(C)C(N)=[N+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of [amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
The InChIKey is WPAUGOVCXRJZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3.CH4O4S/c1-7(2)5(6)8(3)4;1-5-6(2,3)4/h6H,1-4H3;1H3,(H,2,3,4).
What are the key properties of [amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
[amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate has a molecular weight of 227.29 g/mol, XLogP of -1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(dimethylamino)methylidene]-dimethylazanium;methyl sulfate is sourced from PubChem (CID 170620117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).