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85109-31-5 | Piperidinium, 1,2-dimethyl-1-[2-[(1-oxopropyl)thio]ethyl]-, iodide
CAS No: 85109-31-5 Catalog No: AG004OIV MDL No:
Product Description
Catalog Number:
AG004OIV
Chemical Name:
Piperidinium, 1,2-dimethyl-1-[2-[(1-oxopropyl)thio]ethyl]-, iodide
CAS Number:
85109-31-5
Molecular Formula:
C12H24INOS
Molecular Weight:
357.2945
IUPAC Name:
S-[2-(1,2-dimethylpiperidin-1-ium-1-yl)ethyl] propanethioate;iodide
InChI:
InChI=1S/C12H24NOS.HI/c1-4-12(14)15-10-9-13(3)8-6-5-7-11(13)2;/h11H,4-10H2,1-3H3;1H/q+1;/p-1
InChI Key:
NIOTXPWUCCJSII-UHFFFAOYSA-M
SMILES:
CCC(=O)SCC[N+]1(C)CCCCC1C.[I-]
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
357.062g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
357.294g/mol
Monoisotopic Mass:
357.062g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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