Geometry & MOs

Info

ID:	140389
PubChem CID:	52690035
Reduced:	N3O3C25H40 (1)
Stoich.:	A3B3C25D40 (1)
Weight, g/mol:	429.299142
ΔH_f, kcal/mol:	-100.81
Dipole, Da:	1.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.883904
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Drug info:

PubChemData

Smile

COC1=C(C=C2CN(CCC2=C1)C(=O)C[NH+]3CCCN(CC3)CC4CCCCC4)OC

DOS

IR

Vibrations