Geometry & MOs

Info

ID:	166493
PubChem CID:	74700089
Reduced:	SO2N4C25H40 (1)
Stoich.:	AB2C4D25E40 (1)
Weight, g/mol:	506.360734
ΔH_f, kcal/mol:	-90.19
Dipole, Da:	7.03
IP(EA), eV:	-8.43(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1CCC2C(C1)CC(C(=O)N2)CN(CCCN(C)C)C(=S)NC3=CC(=CC=C3)OC

DOS

IR

Vibrations