dimethylaminomethylidene(dimethyl)azanium;methyl sulfate

C6H16N2O4S — CID 3014065

IUPACdimethylaminomethylidene(dimethyl)azanium;methyl sulfate
SMILESCN(C)C=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C5H13N2.CH4O4S/c1-6(2)5-7(3)4;1-5-6(2,3)4/h5H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAOOJBRIQPYLGMR-UHFFFAOYSA-M
MW212.27 g/mol
LogP-1.06
Rot. Bonds2

About dimethylaminomethylidene(dimethyl)azanium;methyl sulfate

dimethylaminomethylidene(dimethyl)azanium;methyl sulfate (PubChem CID 3014065) has the molecular formula C6H16N2O4S and a molecular weight of 212.27 g/mol. Its IUPAC name is dimethylaminomethylidene(dimethyl)azanium;methyl sulfate.

Molecular Properties

Compound Namedimethylaminomethylidene(dimethyl)azanium;methyl sulfate
PubChem CID3014065
Molecular FormulaC6H16N2O4S
Molecular Weight212.27 g/mol
Exact Mass212.08
IUPAC Namedimethylaminomethylidene(dimethyl)azanium;methyl sulfate
SMILESCN(C)C=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C5H13N2.CH4O4S/c1-6(2)5-7(3)4;1-5-6(2,3)4/h5H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAOOJBRIQPYLGMR-UHFFFAOYSA-M
XLogP-1.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 5-1.06
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 dimethylaminomethylidene(dimethyl)azanium;methyl sulfate?
The IUPAC name of dimethylaminomethylidene(dimethyl)azanium;methyl sulfate (CID 3014065) is dimethylaminomethylidene(dimethyl)azanium;methyl sulfate.
What is the SMILES notation for dimethylaminomethylidene(dimethyl)azanium;methyl sulfate?
The canonical SMILES for dimethylaminomethylidene(dimethyl)azanium;methyl sulfate is CN(C)C=[N+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of dimethylaminomethylidene(dimethyl)azanium;methyl sulfate?
The InChIKey is AOOJBRIQPYLGMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13N2.CH4O4S/c1-6(2)5-7(3)4;1-5-6(2,3)4/h5H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dimethylaminomethylidene(dimethyl)azanium;methyl sulfate?
dimethylaminomethylidene(dimethyl)azanium;methyl sulfate has a molecular weight of 212.27 g/mol, XLogP of -1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylaminomethylidene(dimethyl)azanium;methyl sulfate is sourced from PubChem (CID 3014065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).