Geometry & MOs

Info

ID:	173826
PubChem CID:	75688641
Reduced:	N2O2C14H29 (1)
Stoich.:	A2B2C14D29 (1)
Weight, g/mol:	441.297799
ΔH_f, kcal/mol:	-69.85
Dipole, Da:	3.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752379
Charge, e:	1

Chem-info

IUPAC name:

N,N-diethyl-3-[1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-2-yl]propanamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)CC(COC(C)(C)C=C)O

DOS

IR

Vibrations