Geometry & MOs

Info

ID:	166509
PubChem CID:	74702188
Reduced:	O2N7C29H43 (1)
Stoich.:	A2B7C29D43 (1)
Weight, g/mol:	492.345084
ΔH_f, kcal/mol:	-22.66
Dipole, Da:	7.22
IP(EA), eV:	-8.68(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-5,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1CC(C2CC(C(=O)NC2C1)C(C3=NN=NN3C4CCCC4)N5CCN(CC5)C6=CC=C(C=C6)OC)C

DOS

IR

Vibrations