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

C5H13ClN2O4S — CID 86063854

IUPAC[chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate
SMILESCN(C)C(Cl)=[N+](C)C.O=S(=O)([O-])O
InChIInChI=1S/C5H12ClN2.H2O4S/c1-7(2)5(6)8(3)4;1-5(2,3)4/h1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyLNQQFIMJDXSVNQ-UHFFFAOYSA-M
MW232.69 g/mol
LogP-0.58
Rot. Bonds

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

[chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate (PubChem CID 86063854) has the molecular formula C5H13ClN2O4S and a molecular weight of 232.69 g/mol. Its IUPAC name is [chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate.

Molecular Properties

Compound Name[chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate
PubChem CID86063854
Molecular FormulaC5H13ClN2O4S
Molecular Weight232.69 g/mol
Exact Mass232.03
IUPAC Name[chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate
SMILESCN(C)C(Cl)=[N+](C)C.O=S(=O)([O-])O
InChIInChI=1S/C5H12ClN2.H2O4S/c1-7(2)5(6)8(3)4;1-5(2,3)4/h1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyLNQQFIMJDXSVNQ-UHFFFAOYSA-M
XLogP-0.58
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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;hydrogen sulfate?
The IUPAC name of [chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate (CID 86063854) is [chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate.
What is the SMILES notation for [chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate?
The canonical SMILES for [chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate is CN(C)C(Cl)=[N+](C)C.O=S(=O)([O-])O.
What is the InChIKey of [chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate?
The InChIKey is LNQQFIMJDXSVNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12ClN2.H2O4S/c1-7(2)5(6)8(3)4;1-5(2,3)4/h1-4H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of [chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate?
[chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate has a molecular weight of 232.69 g/mol, XLogP of -0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(dimethylamino)methylidene]-dimethylazanium;hydrogen sulfate is sourced from PubChem (CID 86063854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).