Glycidyl trimethylammonium

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Basic information

CAS: 45633-15-6
Standard SMILES: C[N+](C)(C)CC1CO1
InChIKey: LRQFRDLKOBFOSG-UHFFFAOYSA-N
Molecular formula: C6H14NO+
Average molar mass: 116.18 g/mol
Monoisotopic mass: 116.10753907

Overview

causes dermatitis on contact; structure given in first source; RN given refers to chloride

Names & identifiers

Preferred name: Glycidyl trimethylammonium
IUPAC: trimethyl(oxiran-2-ylmethyl)azanium

Names & synonyms

Glycidyl trimethylammoniumglycidyltrimethylammoniumGTMAC compoundGTMA cpdRefChem:358674N,N,N-trimethyl(oxiran-2-yl)methanaminium45633-15-6SCHEMBL33571CHEMBL3305897DTXSID0045046N,N,N-Trimethyl-2-oxiranemethanaminiumNCGC00247919-01

Show more names

NS00008549

Database identifiers

CAS: 45633-15-6
PubChem CID: 18206
DTXSID: DTXSID0045046
ChEMBL: CHEMBL3305897
Nikkaji: J115.736A

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 12.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 1
Complexity: 85

Experimental & physicochemical properties

Collision Cross Section120.7 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1044643]

Related reactions

2 records

New reaction record

HRID 286718As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 2317026As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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