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129664-18-2 | Quinazoline, 4-[(2-methylpentyl)oxy]-2-[4-(2-propen-1-yl)-1-piperazinyl]-, (2E)-2-butenedioate (1:1)
CAS No: 129664-18-2 Catalog No: AG000Z9O MDL No:
Product Description
Catalog Number:
AG000Z9O
Chemical Name:
Quinazoline, 4-[(2-methylpentyl)oxy]-2-[4-(2-propen-1-yl)-1-piperazinyl]-, (2E)-2-butenedioate (1:1)
CAS Number:
129664-18-2
Molecular Formula:
C25H34N4O5
Molecular Weight:
470.5613
IUPAC Name:
(E)-but-2-enedioic acid;4-(2-methylpentoxy)-2-(4-prop-2-enylpiperazin-1-yl)quinazoline
InChI:
InChI=1S/C21H30N4O.C4H4O4/c1-4-8-17(3)16-26-20-18-9-6-7-10-19(18)22-21(23-20)25-14-12-24(11-5-2)13-15-25;5-3(6)1-2-4(7)8/h5-7,9-10,17H,2,4,8,11-16H2,1,3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
ABBJTZBIJPLIOG-WLHGVMLRSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CCCC(COc1nc(nc2c1cccc2)N1CCN(CC1)CC=C)C
Properties
Complexity:
543
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
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:
1
Undefined Bond Stereocenter Count:
0
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