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129663-99-6 | Quinazoline, 4-butoxy-2-[4-(2-propen-1-yl)-1-piperazinyl]-, (2E)-2-butenedioate (2:3)
CAS No: 129663-99-6 Catalog No: AG000Z9V MDL No:
Product Description
Catalog Number:
AG000Z9V
Chemical Name:
Quinazoline, 4-butoxy-2-[4-(2-propen-1-yl)-1-piperazinyl]-, (2E)-2-butenedioate (2:3)
CAS Number:
129663-99-6
Molecular Formula:
C50H64N8O14
Molecular Weight:
1001.0884
IUPAC Name:
but-2-enedioic acid;4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline
InChI:
InChI=1S/2C19H26N4O.3C4H4O4/c2*1-3-5-15-24-18-16-8-6-7-9-17(16)20-19(21-18)23-13-11-22(10-4-2)12-14-23;3*5-3(6)1-2-4(7)8/h2*4,6-9H,2-3,5,10-15H2,1H3;3*1-2H,(H,5,6)(H,7,8)
InChI Key:
WLAFFPDQVAFIOY-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.CCCCOc1nc(nc2c1cccc2)N1CCN(CC1)CC=C.CCCCOc1nc(nc2c1cccc2)N1CCN(CC1)CC=C
Properties
Complexity:
503
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1000.454g/mol
Formal Charge:
0
Heavy Atom Count:
72
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1001.104g/mol
Monoisotopic Mass:
1000.454g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
307A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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