bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate

C8H21N3O4S — CID 13127877

IUPACbis(dimethylamino)methylidene-dimethylazanium;methyl sulfate
SMILESCN(C)C(N(C)C)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C7H18N3.CH4O4S/c1-8(2)7(9(3)4)10(5)6;1-5-6(2,3)4/h1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRGKQQGIJWWIRRJ-UHFFFAOYSA-M
MW255.34 g/mol
LogP-1.17
Rot. Bonds1

About bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate

bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate (PubChem CID 13127877) has the molecular formula C8H21N3O4S and a molecular weight of 255.34 g/mol. Its IUPAC name is bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Namebis(dimethylamino)methylidene-dimethylazanium;methyl sulfate
PubChem CID13127877
Molecular FormulaC8H21N3O4S
Molecular Weight255.34 g/mol
Exact Mass255.13
IUPAC Namebis(dimethylamino)methylidene-dimethylazanium;methyl sulfate
SMILESCN(C)C(N(C)C)=[N+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C7H18N3.CH4O4S/c1-8(2)7(9(3)4)10(5)6;1-5-6(2,3)4/h1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyRGKQQGIJWWIRRJ-UHFFFAOYSA-M
XLogP-1.17
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 5-1.17
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 bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate?
The IUPAC name of bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate (CID 13127877) is bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate.
What is the SMILES notation for bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate?
The canonical SMILES for bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate is CN(C)C(N(C)C)=[N+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate?
The InChIKey is RGKQQGIJWWIRRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N3.CH4O4S/c1-8(2)7(9(3)4)10(5)6;1-5-6(2,3)4/h1-6H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate?
bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate has a molecular weight of 255.34 g/mol, XLogP of -1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethylamino)methylidene-dimethylazanium;methyl sulfate is sourced from PubChem (CID 13127877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).