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51493-20-0 | but-2-enedioic acid; 3-[2-[(4-cinnamylpiperazin-1-yl)methyl]benzoimidazol-1-yl]-1-phenyl-propan-1-one
CAS No: 51493-20-0 Catalog No: AG006VRR MDL No:
Product Description
Catalog Number:
AG006VRR
Chemical Name:
but-2-enedioic acid; 3-[2-[(4-cinnamylpiperazin-1-yl)methyl]benzoimidazol-1-yl]-1-phenyl-propan-1-one
CAS Number:
51493-20-0
Molecular Formula:
C34H36N4O5
Molecular Weight:
580.6734
IUPAC Name:
(E)-but-2-enedioic acid;1-phenyl-3-[2-[[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]benzimidazol-1-yl]propan-1-one
InChI:
InChI=1S/C30H32N4O.2C4H4O4/c35-29(26-13-5-2-6-14-26)17-19-34-28-16-8-7-15-27(28)31-30(34)24-33-22-20-32(21-23-33)18-9-12-25-10-3-1-4-11-25;2*5-3(6)1-2-4(7)8/h1-16H,17-24H2;2*1-2H,(H,5,6)(H,7,8)/b12-9-;2*2-1+
InChI Key:
HQQKMIFTIIWMIQ-VIKIHMOOSA-N
SMILES:
O=C(c1ccccc1)CCn1c(CN2CCN(CC2)CC=Cc2ccccc2)nc2c1cccc2.OC(=O)C=CC(=O)O
EC Number:
257-240-6
Properties
Complexity:
795
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
696.28g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
696.757g/mol
Monoisotopic Mass:
696.28g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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