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178059-69-3 | 1-Propanaminium, 2-hydroxy-N,N,N-trimethyl-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]-, acetate (1:1)
CAS No: 178059-69-3 Catalog No: AG0025QA MDL No:
Product Description
Catalog Number:
AG0025QA
Chemical Name:
1-Propanaminium, 2-hydroxy-N,N,N-trimethyl-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]-, acetate (1:1)
CAS Number:
178059-69-3
Molecular Formula:
C12H23NO5
Molecular Weight:
261.3147
IUPAC Name:
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium;acetate
InChI:
InChI=1S/C10H20NO3.C2H4O2/c1-8(2)10(13)14-7-9(12)6-11(3,4)5;1-2(3)4/h9,12H,1,6-7H2,2-5H3;1H3,(H,3,4)/q+1;/p-1
InChI Key:
JSVYMTDUAHGQRY-UHFFFAOYSA-M
SMILES:
OC(C[N+](C)(C)C)COC(=O)C(=C)C.[O-]C(=O)C
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.158g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.318g/mol
Monoisotopic Mass:
261.158g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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