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15589-21-6 | Piperidinium, 1-[2-[(3,4-dihydro-4-oxo-3-phenyl-2-quinazolinyl)thio]ethyl]-1-methyl-, iodide (1:1)
CAS No: 15589-21-6 Catalog No: AG001OBO MDL No:
Product Description
Catalog Number:
AG001OBO
Chemical Name:
Piperidinium, 1-[2-[(3,4-dihydro-4-oxo-3-phenyl-2-quinazolinyl)thio]ethyl]-1-methyl-, iodide (1:1)
CAS Number:
15589-21-6
Molecular Formula:
C22H26IN3OS
Molecular Weight:
507.4308
IUPAC Name:
2-[2-(1-methylpiperidin-1-ium-1-yl)ethylsulfanyl]-3-phenylquinazolin-4-one;iodide
InChI:
InChI=1S/C22H26N3OS.HI/c1-25(14-8-3-9-15-25)16-17-27-22-23-20-13-7-6-12-19(20)21(26)24(22)18-10-4-2-5-11-18;/h2,4-7,10-13H,3,8-9,14-17H2,1H3;1H/q+1;/p-1
InChI Key:
MUEKTZSRPHAHTB-UHFFFAOYSA-M
SMILES:
O=c1n(c2ccccc2)c(SCC[N+]2(C)CCCCC2)nc2c1cccc2.[I-]
Properties
Complexity:
552
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
507.084g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
507.434g/mol
Monoisotopic Mass:
507.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
58A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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