Geometry & MOs

Info

ID:	192953
PubChem CID:	78329131
Reduced:	SN3O7C23H23 (1)
Stoich.:	AB3C7D23E23 (1)
Weight, g/mol:	400.296402
ΔH_f, kcal/mol:	-187.84
Dipole, Da:	7.49
IP(EA), eV:	-9.17(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)COC(=O)C3=CC(=O)N=C4C3C=CC=C4

DOS

IR

Vibrations