Geometry & MOs

Info

ID:	166182
PubChem CID:	74646874
Reduced:	O3N4C18H22 (1)
Stoich.:	A3B4C18D22 (1)
Weight, g/mol:	452.254932
ΔH_f, kcal/mol:	-25.2
Dipole, Da:	3.83
IP(EA), eV:	-8.75(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(4-methoxyphenyl)-N-[1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-1-oxopropan-2-yl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2CCCN(CC2)C(=O)C3C=CC(=O)N=N3

DOS

IR

Vibrations