Geometry & MOs

Info

ID:

166494

PubChem CID:

74700205

Reduced:

ON7C29H44 (1)

Stoich.:

AB7C29D44 (1)

Weight, g/mol:

497.258637

ΔHf, kcal/mol:

21.97

Dipole, Da:

6.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.791161

Charge, e:

 1

Chem-info

IUPAC name:

2-[(6,7-dimethoxy-2-oxo-4aH-quinolin-3-yl)methyl-[(2-ethylphenyl)carbamothioyl]amino]ethyl-diethylazanium

Drug info:

PubChemData

Smile

CCC1CCC2C(C1)CC(C(=O)N2)C(C3=NN=NN3C4CCCCC4)[NH+]5CCN(CC5)C6=CC=CC=C6

DOS

IR

Vibrations