1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5E)-5-[[4-(dimethylamino)phenyl]hydrazinylidene]quinolin-8-one;zinc

2.1.2 InChI

InChI=1S/2C17H16N4O.Zn/c2*1-21(2)13-7-5-12(6-8-13)19-20-15-9-10-16(22)17-14(15)4-3-11-18-17;/h2*3-11,19H,1-2H3;/b2*20-15+;

2.1.3 InChI Key

PIEMAVNVOFDOPI-ZERXMCLBSA-N

2.1.4 Canonical SMILES

CN(C)C1=CC=C(C=C1)NN=C2C=CC(=O)C3=C2C=CC=N3.CN(C)C1=CC=C(C=C1)NN=C2C=CC(=O)C3=C2C=CC=N3.[Zn]

2.1.5 Isomeric SMILES

CN(C1=CC=C(C=C1)N/N=C\2/C3=C(N=CC=C3)C(=O)C=C2)C.CN(C1=CC=C(C=C1)N/N=C\2/C3=C(N=CC=C3)C(=O)C=C2)C.[Zn]

2.2 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₂N₈O₂Zn
Molecular Weight	650.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	6
Exact Mass	648.193964 g/mol
Monoisotopic Mass	648.193964 g/mol
Topological Polar Surface Area	115 A^2
Heavy Atom Count	45
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

PEIFSYDJYNWCLE-UHFFFAOYSA-N