Geometry & MOs

Info

ID:	141289
PubChem CID:	52854610
Reduced:	N2O2C13H21 (1)
Stoich.:	A2B2C13D21 (1)
Weight, g/mol:	404.291317
ΔH_f, kcal/mol:	-69.44
Dipole, Da:	2.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.991865
Charge, e:	1

Chem-info

IUPAC name:

tert-butyl N-[2-methyl-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-4-ium-1-yl]propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=C(O1)[C@H](CNC(=O)C)[NH+]2CCCC2

DOS

IR

Vibrations