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85109-37-1 | Piperidinium, 1,3-dimethyl-1-[2-[(1-oxopentyl)thio]ethyl]-, iodide
CAS No: 85109-37-1 Catalog No: AG004RE5 MDL No:
Product Description
Catalog Number:
AG004RE5
Chemical Name:
Piperidinium, 1,3-dimethyl-1-[2-[(1-oxopentyl)thio]ethyl]-, iodide
CAS Number:
85109-37-1
Molecular Formula:
C14H28INOS
Molecular Weight:
385.3477
IUPAC Name:
S-[2-(1,3-dimethylpiperidin-1-ium-1-yl)ethyl] pentanethioate;iodide
InChI:
InChI=1S/C14H28NOS.HI/c1-4-5-8-14(16)17-11-10-15(3)9-6-7-13(2)12-15;/h13H,4-12H2,1-3H3;1H/q+1;/p-1
InChI Key:
KQIOZDVIWQLXOI-UHFFFAOYSA-M
SMILES:
CCCCC(=O)SCC[N+]1(C)CCCC(C1)C.[I-]
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.094g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
385.348g/mol
Monoisotopic Mass:
385.094g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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