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122009-58-9 | Quinazoline, 4-(pentyloxy)-2-[4-(2-propen-1-yl)-1-piperazinyl]-, (2E)-2-butenedioate (2:3)
CAS No: 122009-58-9 Catalog No: AG0016LW MDL No:
Product Description
Catalog Number:
AG0016LW
Chemical Name:
Quinazoline, 4-(pentyloxy)-2-[4-(2-propen-1-yl)-1-piperazinyl]-, (2E)-2-butenedioate (2:3)
CAS Number:
122009-58-9
Molecular Formula:
C52H68N8O14
Molecular Weight:
1029.1415
IUPAC Name:
but-2-enedioic acid;4-pentoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline
InChI:
InChI=1S/2C20H28N4O.3C4H4O4/c2*1-3-5-8-16-25-19-17-9-6-7-10-18(17)21-20(22-19)24-14-12-23(11-4-2)13-15-24;3*5-3(6)1-2-4(7)8/h2*4,6-7,9-10H,2-3,5,8,11-16H2,1H3;3*1-2H,(H,5,6)(H,7,8)
InChI Key:
IORLVRKMASKSTI-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.CCCCCOc1nc(nc2c1cccc2)N1CCN(CC1)CC=C.CCCCCOc1nc(nc2c1cccc2)N1CCN(CC1)CC=C
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1028.485g/mol
Formal Charge:
0
Heavy Atom Count:
74
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1029.158g/mol
Monoisotopic Mass:
1028.485g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
307A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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