Geometry & MOs

Info

ID:	165407
PubChem CID:	74546697
Reduced:	ON2C16H22 (1)
Stoich.:	AB2C16D22 (1)
Weight, g/mol:	430.329434
ΔH_f, kcal/mol:	-0.41
Dipole, Da:	5.39
IP(EA), eV:	-9.3(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCCNCC1C=C2C=CC=CC2=NC1=O

DOS

IR

Vibrations