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119017-78-6 | 1-Piperazineacetamide, 4-(3-hydroxypropyl)-N-(2-nitrophenyl)-N-phenyl-, (2Z)-2-butenedioate (1:2) (salt) (9CI)
CAS No: 119017-78-6 Catalog No: AG000P1S MDL No:
Product Description
Catalog Number:
AG000P1S
Chemical Name:
1-Piperazineacetamide, 4-(3-hydroxypropyl)-N-(2-nitrophenyl)-N-phenyl-, (2Z)-2-butenedioate (1:2) (salt) (9CI)
CAS Number:
119017-78-6
Molecular Formula:
C25H30N4O8
Molecular Weight:
514.5277
IUPAC Name:
(E)-but-2-enedioic acid;N-(3-hydroxypropyl)-N-(2-nitrophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
InChI:
InChI=1S/C21H26N4O4.2C4H4O4/c26-16-6-11-24(19-9-4-5-10-20(19)25(28)29)21(27)17-22-12-14-23(15-13-22)18-7-2-1-3-8-18;2*5-3(6)1-2-4(7)8/h1-5,7-10,26H,6,11-17H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChI Key:
PNOGGQBDVZVDOD-LVEZLNDCSA-N
SMILES:
OC(=O)/C=C\C(=O)O.OCCCN(c1ccccc1[N+](=O)[O-])C(=O)CN1CCN(CC1)c1ccccc1
Properties
Complexity:
646
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
630.217g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
630.607g/mol
Monoisotopic Mass:
630.217g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
242A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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