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129664-15-9 | Quinazoline, 4-(hexylthio)-2-(4-methyl-1-piperazinyl)-, (2E)-2-butenedioate (1:1)
CAS No: 129664-15-9 Catalog No: AG000Z9Q MDL No:
Product Description
Catalog Number:
AG000Z9Q
Chemical Name:
Quinazoline, 4-(hexylthio)-2-(4-methyl-1-piperazinyl)-, (2E)-2-butenedioate (1:1)
CAS Number:
129664-15-9
Molecular Formula:
C23H32N4O4S
Molecular Weight:
460.5896
IUPAC Name:
but-2-enedioic acid;4-hexylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline
InChI:
InChI=1S/C19H28N4S.C4H4O4/c1-3-4-5-8-15-24-18-16-9-6-7-10-17(16)20-19(21-18)23-13-11-22(2)12-14-23;5-3(6)1-2-4(7)8/h6-7,9-10H,3-5,8,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
XJNWHNYREUVOOR-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CCCCCCSc1nc(nc2c1cccc2)N1CCN(CC1)C
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.214g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
460.593g/mol
Monoisotopic Mass:
460.214g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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