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161886-60-8 | 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(methylsulfonyl)oxy]-, (S)-, methanesulfonate (9CI)
CAS No: 161886-60-8 Catalog No: AG001VXX MDL No:
Product Description
Catalog Number:
AG001VXX
Chemical Name:
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(methylsulfonyl)oxy]-, (S)-, methanesulfonate (9CI)
CAS Number:
161886-60-8
Molecular Formula:
C9H21NO8S2
Molecular Weight:
335.3949
IUPAC Name:
[(2S)-3-carboxy-2-methylsulfonyloxypropyl]-dimethyl-methylazanium;methanesulfonate
InChI:
InChI=1S/C8H16NO5S.CH4O3S/c1-9(2,3)6-7(5-8(10)11)14-15(4,12)13;1-5(2,3)4/h7H,1,5-6H2,2-4H3;1H3,(H,2,3,4)/t7-;/m0./s1
InChI Key:
YYLWQLZAXYUQDD-FJXQXJEOSA-N
SMILES:
[O-]S(=O)(=O)C.OC(=O)C[C@H](OS(=O)(=O)C)C[N+](C)(C)C
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
334.063g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.378g/mol
Monoisotopic Mass:
334.063g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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