Basic information
- CAS
6033-07-4- Standard SMILES
CCN(CC)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]- InChIKey
XZOOJGGDVLOOFH-UHFFFAOYSA-M- Molecular formula
- C15H26N2O6S
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.15115773
Overview
diethyl analog of neostigmine used as internal standard for assay of neostigmine; RN given for methyl sulfate; structure in first source
Names & identifiers
- Preferred name
- 3-(((diethylamino)carbonyl)oxy)-N,N,N-trimethylbenzenaminium
- IUPAC
- [3-(diethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate
- English name
- 3-(((diethylamino)carbonyl)oxy)-N,N,N-trimethylbenzenaminium
- Molecular weight
- 0
Names & synonyms
3-(((Diethylamino)carbonyl)oxy)-N,N,N-trimethylbenzenaminium6033-07-4DTXSID40209095RefChem:919553-DEACO-TMBZDTXCID60131586AR-33Carbamic acid, diethyl-, ester with (m-hydroxyphenyl)trimethylammonium methylsulfateSCHEMBL29409592(m-Hyydroxyphenyl)trimethylammonium methylsulfate diethylcarbamate[3-(diethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfateDiethylcarbamic ester of 3-oxyphenyltrimethylammonium methylsulfate
Show more names
Ammonium, (3-(N',N'-diethylcarbamoyloxy)phenyl)trimethyl-, methylsulfateAMMONIUM, (m-HYDROXYPHENYL)TRIMETHYL-, METHYLSULFATE, DIETHYLCARBAMATECarbamic acid, N,N-diethyl-, 3-(trimethylammonio)phenyl ester, methylsulfate3-[(diethylcarbamoyl)oxy]-N,N,N-trimethylanilinium methyl sulfate
Database identifiers
- CAS
6033-07-4- PubChem CID
- 22388
- DTXSID
DTXSID40209095
Properties
Computed structural properties
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 360
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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