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

C6H15ClN2O4S — CID 86063868

IUPAC[chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
SMILESCN(C)C(Cl)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C5H12ClN2.CH4O4S/c1-7(2)5(6)8(3)4;1-5-6(2,3)4/h1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHTTLFCFDLDVZGC-UHFFFAOYSA-M
MW246.72 g/mol
LogP-0.49
Rot. Bonds1

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

[chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate (PubChem CID 86063868) has the molecular formula C6H15ClN2O4S and a molecular weight of 246.72 g/mol. Its IUPAC name is [chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Name[chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
PubChem CID86063868
Molecular FormulaC6H15ClN2O4S
Molecular Weight246.72 g/mol
Exact Mass246.04
IUPAC Name[chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate
SMILESCN(C)C(Cl)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C5H12ClN2.CH4O4S/c1-7(2)5(6)8(3)4;1-5-6(2,3)4/h1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHTTLFCFDLDVZGC-UHFFFAOYSA-M
XLogP-0.49
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 5-0.49
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
The IUPAC name of [chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate (CID 86063868) is [chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate.
What is the SMILES notation for [chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
The canonical SMILES for [chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate is CN(C)C(Cl)=[N+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of [chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
The InChIKey is HTTLFCFDLDVZGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12ClN2.CH4O4S/c1-7(2)5(6)8(3)4;1-5-6(2,3)4/h1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of [chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate?
[chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate has a molecular weight of 246.72 g/mol, XLogP of -0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(dimethylamino)methylidene]-dimethylazanium;methyl sulfate is sourced from PubChem (CID 86063868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).