Synonyms
B0108; Choline, iodide benzoate; KS-000016TG; ACMC-1BUU4; Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, iodide; AC1L3D1F; Choline, benzoate; ANW-22747; Choline, iodide, benzoate (8CI); TR-007841;
IUPAC Name
2-benzoyloxyethyl(trimethyl)azanium;iodide;
Molecular Weight
335.18
Molecular Formula
C12H18INO2
Canonical SMILES
C[N+](C)(C)CCOC(=O)C1=CC=CC=C1.[I-];
InChI
InChI=1S/C12H18NO2.HI/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1;
InChI Key
XILQCEGWGBSDSH-UHFFFAOYSA-M;
Purity
>98.0%(T)
Storage
−20°C
Complexity
202
Covalently-Bonded Unit Count
2
EC Number
241-517-3
Exact Mass
335.038g/mol
H-Bond Acceptor
3
Heavy Atom Count
16
Monoisotopic Mass
335.038g/mol
NSC Number
19888
Rotatable Bond Count
5
Topological Polar Surface Area
26.3A^2
