(dimethylamino)methyl-dimethylazanium;methyl sulfate

C6H18N2O4S — CID 118703505

IUPAC(dimethylamino)methyl-dimethylazanium;methyl sulfate
SMILESCN(C)C[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C5H14N2.CH4O4S/c1-6(2)5-7(3)4;1-5-6(2,3)4/h5H2,1-4H3;1H3,(H,2,3,4)
InChIKeyFQSBQCRLISHRLR-UHFFFAOYSA-N
MW214.29 g/mol
LogP-2.26
Rot. Bonds3

About (dimethylamino)methyl-dimethylazanium;methyl sulfate

(dimethylamino)methyl-dimethylazanium;methyl sulfate (PubChem CID 118703505) has the molecular formula C6H18N2O4S and a molecular weight of 214.29 g/mol. Its IUPAC name is (dimethylamino)methyl-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Name(dimethylamino)methyl-dimethylazanium;methyl sulfate
PubChem CID118703505
Molecular FormulaC6H18N2O4S
Molecular Weight214.29 g/mol
Exact Mass214.10
IUPAC Name(dimethylamino)methyl-dimethylazanium;methyl sulfate
SMILESCN(C)C[NH+](C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C5H14N2.CH4O4S/c1-6(2)5-7(3)4;1-5-6(2,3)4/h5H2,1-4H3;1H3,(H,2,3,4)
InChIKeyFQSBQCRLISHRLR-UHFFFAOYSA-N
XLogP-2.26
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (dimethylamino)methyl-dimethylazanium;methyl sulfate?
The IUPAC name of (dimethylamino)methyl-dimethylazanium;methyl sulfate (CID 118703505) is (dimethylamino)methyl-dimethylazanium;methyl sulfate.
What is the SMILES notation for (dimethylamino)methyl-dimethylazanium;methyl sulfate?
The canonical SMILES for (dimethylamino)methyl-dimethylazanium;methyl sulfate is CN(C)C[NH+](C)C.COS(=O)(=O)[O-].
What is the InChIKey of (dimethylamino)methyl-dimethylazanium;methyl sulfate?
The InChIKey is FQSBQCRLISHRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2.CH4O4S/c1-6(2)5-7(3)4;1-5-6(2,3)4/h5H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of (dimethylamino)methyl-dimethylazanium;methyl sulfate?
(dimethylamino)methyl-dimethylazanium;methyl sulfate has a molecular weight of 214.29 g/mol, XLogP of -2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (dimethylamino)methyl-dimethylazanium;methyl sulfate is sourced from PubChem (CID 118703505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).