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129664-13-7 | Quinazoline, 4-(butylthio)-2-(4-methyl-1-piperazinyl)-, (2E)-2-butenedioate (2:3)
CAS No: 129664-13-7 Catalog No: AG000Z9R MDL No:
Product Description
Catalog Number:
AG000Z9R
Chemical Name:
Quinazoline, 4-(butylthio)-2-(4-methyl-1-piperazinyl)-, (2E)-2-butenedioate (2:3)
CAS Number:
129664-13-7
Molecular Formula:
C46H60N8O12S2
Molecular Weight:
981.1450
IUPAC Name:
(E)-but-2-enedioic acid;4-butylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline
InChI:
InChI=1S/2C17H24N4S.3C4H4O4/c2*1-3-4-13-22-16-14-7-5-6-8-15(14)18-17(19-16)21-11-9-20(2)10-12-21;3*5-3(6)1-2-4(7)8/h2*5-8H,3-4,9-13H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
InChI Key:
JUZBCSNRZBHPGL-VQYXCCSOSA-N
SMILES:
OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.CCCCSc1nc(nc2c1cccc2)N1CCN(CC1)C.CCCCSc1nc(nc2c1cccc2)N1CCN(CC1)C
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
980.377g/mol
Formal Charge:
0
Heavy Atom Count:
68
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
981.15g/mol
Monoisotopic Mass:
980.377g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
339A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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