Geometry & MOs

Info

ID:	192823
PubChem CID:	78316460
Reduced:	N2O2C22H31 (1)
Stoich.:	A2B2C22D31 (1)
Weight, g/mol:	329.259289
ΔH_f, kcal/mol:	-60.58
Dipole, Da:	2.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761594
Charge, e:	1

Chem-info

IUPAC name:

benzyl-[(2,6-dimethyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-ethylazanium

Drug info:

PubChemData

Smile

CC1C(C(=O)C2CC(CCC2N1)C(=O)C)C[NH+]3CCC4=CC=CC=C4C3

DOS

IR

Vibrations