diethylaminomethylidene(diethyl)azanium;methyl sulfate

C10H24N2O4S — CID 86651393

IUPACdiethylaminomethylidene(diethyl)azanium;methyl sulfate
SMILESCCN(C=[N+](CC)CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H21N2.CH4O4S/c1-5-10(6-2)9-11(7-3)8-4;1-5-6(2,3)4/h9H,5-8H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIJCMMXJMUHUOOA-UHFFFAOYSA-M
MW268.38 g/mol
LogP0.50
Rot. Bonds6

About diethylaminomethylidene(diethyl)azanium;methyl sulfate

diethylaminomethylidene(diethyl)azanium;methyl sulfate (PubChem CID 86651393) has the molecular formula C10H24N2O4S and a molecular weight of 268.38 g/mol. Its IUPAC name is diethylaminomethylidene(diethyl)azanium;methyl sulfate.

Molecular Properties

Compound Namediethylaminomethylidene(diethyl)azanium;methyl sulfate
PubChem CID86651393
Molecular FormulaC10H24N2O4S
Molecular Weight268.38 g/mol
Exact Mass268.15
IUPAC Namediethylaminomethylidene(diethyl)azanium;methyl sulfate
SMILESCCN(C=[N+](CC)CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H21N2.CH4O4S/c1-5-10(6-2)9-11(7-3)8-4;1-5-6(2,3)4/h9H,5-8H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIJCMMXJMUHUOOA-UHFFFAOYSA-M
XLogP0.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.50
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 diethylaminomethylidene(diethyl)azanium;methyl sulfate?
The IUPAC name of diethylaminomethylidene(diethyl)azanium;methyl sulfate (CID 86651393) is diethylaminomethylidene(diethyl)azanium;methyl sulfate.
What is the SMILES notation for diethylaminomethylidene(diethyl)azanium;methyl sulfate?
The canonical SMILES for diethylaminomethylidene(diethyl)azanium;methyl sulfate is CCN(C=[N+](CC)CC)CC.COS(=O)(=O)[O-].
What is the InChIKey of diethylaminomethylidene(diethyl)azanium;methyl sulfate?
The InChIKey is IJCMMXJMUHUOOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21N2.CH4O4S/c1-5-10(6-2)9-11(7-3)8-4;1-5-6(2,3)4/h9H,5-8H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of diethylaminomethylidene(diethyl)azanium;methyl sulfate?
diethylaminomethylidene(diethyl)azanium;methyl sulfate has a molecular weight of 268.38 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylaminomethylidene(diethyl)azanium;methyl sulfate is sourced from PubChem (CID 86651393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).