bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate

C11H25N3O6S — CID 161461580

IUPACbis(2-acetamidoethyl)-dimethylazanium;methyl sulfate
SMILESCC(=O)NCC[N+](C)(C)CCNC(C)=O.COS(=O)(=O)[O-]
InChIInChI=1S/C10H21N3O2.CH4O4S/c1-9(14)11-5-7-13(3,4)8-6-12-10(2)15;1-5-6(2,3)4/h5-8H2,1-4H3,(H-,11,12,14,15);1H3,(H,2,3,4)
InChIKeyWBWRWKUMZGEPFF-UHFFFAOYSA-N
MW327.40 g/mol
LogP-1.57
Rot. Bonds7

About bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate

bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate (PubChem CID 161461580) has the molecular formula C11H25N3O6S and a molecular weight of 327.40 g/mol. Its IUPAC name is bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate.

Molecular Properties

Compound Namebis(2-acetamidoethyl)-dimethylazanium;methyl sulfate
PubChem CID161461580
Molecular FormulaC11H25N3O6S
Molecular Weight327.40 g/mol
Exact Mass327.15
IUPAC Namebis(2-acetamidoethyl)-dimethylazanium;methyl sulfate
SMILESCC(=O)NCC[N+](C)(C)CCNC(C)=O.COS(=O)(=O)[O-]
InChIInChI=1S/C10H21N3O2.CH4O4S/c1-9(14)11-5-7-13(3,4)8-6-12-10(2)15;1-5-6(2,3)4/h5-8H2,1-4H3,(H-,11,12,14,15);1H3,(H,2,3,4)
InChIKeyWBWRWKUMZGEPFF-UHFFFAOYSA-N
XLogP-1.57
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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(2-acetamidoethyl)-dimethylazanium;methyl sulfate?
The IUPAC name of bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate (CID 161461580) is bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate.
What is the SMILES notation for bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate?
The canonical SMILES for bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate is CC(=O)NCC[N+](C)(C)CCNC(C)=O.COS(=O)(=O)[O-].
What is the InChIKey of bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate?
The InChIKey is WBWRWKUMZGEPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2.CH4O4S/c1-9(14)11-5-7-13(3,4)8-6-12-10(2)15;1-5-6(2,3)4/h5-8H2,1-4H3,(H-,11,12,14,15);1H3,(H,2,3,4).
What are the key properties of bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate?
bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate has a molecular weight of 327.40 g/mol, XLogP of -1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate is sourced from PubChem (CID 161461580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).