Geometry & MOs

Info

ID:	174215
PubChem CID:	75741595
Reduced:	ON2C18H35 (1)
Stoich.:	AB2C18D35 (1)
Weight, g/mol:	379.213401
ΔH_f, kcal/mol:	-48.62
Dipole, Da:	2.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752989
Charge, e:	1

Chem-info

IUPAC name:

N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]methyl]-1-methyl-6-oxopiperidine-3-carboxamide

Drug info:

PubChemData

Smile

C1CCCC(CC1)[NH+]2CCC(C(C2)O)N3CCCCCC3

DOS

IR

Vibrations