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85109-32-6 | Piperidinium, 1,2-dimethyl-1-[2-[(1-oxobutyl)thio]ethyl]-, iodide
CAS No: 85109-32-6 Catalog No: AG004RE6 MDL No:
Product Description
Catalog Number:
AG004RE6
Chemical Name:
Piperidinium, 1,2-dimethyl-1-[2-[(1-oxobutyl)thio]ethyl]-, iodide
CAS Number:
85109-32-6
Molecular Formula:
C13H26INOS
Molecular Weight:
371.3211
IUPAC Name:
S-[2-(1,2-dimethylpiperidin-1-ium-1-yl)ethyl] butanethioate;iodide
InChI:
InChI=1S/C13H26NOS.HI/c1-4-7-13(15)16-11-10-14(3)9-6-5-8-12(14)2;/h12H,4-11H2,1-3H3;1H/q+1;/p-1
InChI Key:
ZIJPBQXNAMYPQY-UHFFFAOYSA-M
SMILES:
CCCC(=O)SCC[N+]1(C)CCCCC1C.[I-]
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
371.078g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
371.321g/mol
Monoisotopic Mass:
371.078g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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