Geometry & MOs

Info

ID:	165447
PubChem CID:	74551889
Reduced:	O2N3C20H24 (1)
Stoich.:	A2B3C20D24 (1)
Weight, g/mol:	209.201774
ΔH_f, kcal/mol:	62.91
Dipole, Da:	5.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.945879
Charge, e:	1

Chem-info

IUPAC name:

1-(cyclohex-3-en-1-ylmethyl)-4-methyl-1,4-diazepan-1-ium

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC=CC2=CC=CC=C2[N+](=O)[O-])CC3=CC=CC=C3

DOS

IR

Vibrations