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129664-22-8 | Quinazoline, 2-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]-4-(pentyloxy)-, (2E)-2-butenedioate (1:1)
CAS No: 129664-22-8 Catalog No: AG000Z9N MDL No:
Product Description
Catalog Number:
AG000Z9N
Chemical Name:
Quinazoline, 2-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]-4-(pentyloxy)-, (2E)-2-butenedioate (1:1)
CAS Number:
129664-22-8
Molecular Formula:
C25H34N4O5
Molecular Weight:
470.5613
IUPAC Name:
but-2-enedioic acid;2-[4-(2-methylprop-2-enyl)piperazin-1-yl]-4-pentoxyquinazoline
InChI:
InChI=1S/C21H30N4O.C4H4O4/c1-4-5-8-15-26-20-18-9-6-7-10-19(18)22-21(23-20)25-13-11-24(12-14-25)16-17(2)3;5-3(6)1-2-4(7)8/h6-7,9-10H,2,4-5,8,11-16H2,1,3H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
TZGKKRWAHYXYDS-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CCCCCOc1nc(nc2c1cccc2)N1CCN(CC1)CC(=C)C
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
470.253g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
470.57g/mol
Monoisotopic Mass:
470.253g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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