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15589-24-9 | Piperidinium, 1-[2-[(6-chloro-3,4-dihydro-4-oxo-3-phenyl-2-quinazolinyl)thio]ethyl]-1-methyl-, iodide (1:1)
CAS No: 15589-24-9 Catalog No: AG001OBN MDL No:
Product Description
Catalog Number:
AG001OBN
Chemical Name:
Piperidinium, 1-[2-[(6-chloro-3,4-dihydro-4-oxo-3-phenyl-2-quinazolinyl)thio]ethyl]-1-methyl-, iodide (1:1)
CAS Number:
15589-24-9
Molecular Formula:
C22H25ClIN3OS
Molecular Weight:
541.8759
IUPAC Name:
6-chloro-2-[2-(1-methylpiperidin-1-ium-1-yl)ethylsulfanyl]-3-phenylquinazolin-4-one;iodide
InChI:
InChI=1S/C22H25ClN3OS.HI/c1-26(12-6-3-7-13-26)14-15-28-22-24-20-11-10-17(23)16-19(20)21(27)25(22)18-8-4-2-5-9-18;/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3;1H/q+1;/p-1
InChI Key:
ILVRUQSREBJTLN-UHFFFAOYSA-M
SMILES:
Clc1ccc2c(c1)c(=O)n(c(n2)SCC[N+]1(C)CCCCC1)c1ccccc1.[I-]
Properties
Complexity:
586
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
541.045g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
541.876g/mol
Monoisotopic Mass:
541.045g/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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