[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate

C13H22N2O6S — CID 5824

IUPAC[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate
SMILESCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOSZNNLWOYWAHSS-UHFFFAOYSA-M
MW334.39 g/mol
LogP1.04
Rot. Bonds3

About [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate

[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate (PubChem CID 5824) has the molecular formula C13H22N2O6S and a molecular weight of 334.39 g/mol. Its IUPAC name is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate
PubChem CID5824
Molecular FormulaC13H22N2O6S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC Name[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate
SMILESCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
InChIInChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOSZNNLWOYWAHSS-UHFFFAOYSA-M
XLogP1.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.04
H-Bond Donors ≤ 50
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 [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate?
The IUPAC name of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate (CID 5824) is [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate.
What is the SMILES notation for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate?
The canonical SMILES for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate is CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-].
What is the InChIKey of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate?
The InChIKey is OSZNNLWOYWAHSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate?
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate has a molecular weight of 334.39 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate is sourced from PubChem (CID 5824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).