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96109-79-4 | Thiazolium, 3-[3-(1H-indol-3-yl)propyl]-4,5-dimethyl-, iodide
CAS No: 96109-79-4 Catalog No: AG005VKN MDL No:
Product Description
Catalog Number:
AG005VKN
Chemical Name:
Thiazolium, 3-[3-(1H-indol-3-yl)propyl]-4,5-dimethyl-, iodide
CAS Number:
96109-79-4
Molecular Formula:
C16H19IN2S
Molecular Weight:
398.3049
IUPAC Name:
3-[3-(1H-indol-3-yl)propyl]-4,5-dimethyl-1,3-thiazol-3-ium;iodide
InChI:
InChI=1S/C16H19N2S.HI/c1-12-13(2)19-11-18(12)9-5-6-14-10-17-16-8-4-3-7-15(14)16;/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1H/q+1;/p-1
InChI Key:
ZMQMPAKWOFZTBY-UHFFFAOYSA-M
SMILES:
Cc1sc[n+](c1C)CCCc1c[nH]c2c1cccc2.[I-]
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.031g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
398.306g/mol
Monoisotopic Mass:
398.031g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
47.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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