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129664-03-5 | Quinazoline, 2-(4-butyl-1-piperazinyl)-4-(pentyloxy)-, (2E)-2-butenedioate (1:1)
CAS No: 129664-03-5 Catalog No: AG000Z9T MDL No:
Product Description
Catalog Number:
AG000Z9T
Chemical Name:
Quinazoline, 2-(4-butyl-1-piperazinyl)-4-(pentyloxy)-, (2E)-2-butenedioate (1:1)
CAS Number:
129664-03-5
Molecular Formula:
C25H36N4O5
Molecular Weight:
472.5771
IUPAC Name:
(E)-but-2-enedioic acid;2-(4-butylpiperazin-1-yl)-4-pentoxyquinazoline
InChI:
InChI=1S/C21H32N4O.C4H4O4/c1-3-5-9-17-26-20-18-10-7-8-11-19(18)22-21(23-20)25-15-13-24(14-16-25)12-6-4-2;5-3(6)1-2-4(7)8/h7-8,10-11H,3-6,9,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
QTAIKANOBHRZAX-WLHGVMLRSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CCCCCOc1nc(nc2c1cccc2)N1CCN(CC1)CCCC
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
472.269g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
472.586g/mol
Monoisotopic Mass:
472.269g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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