Geometry & MOs

Info

ID:	192562
PubChem CID:	78286532
Reduced:	N2O3C17H18 (1)
Stoich.:	A2B3C17D18 (1)
Weight, g/mol:	386.231791
ΔH_f, kcal/mol:	-66.81
Dipole, Da:	3.75
IP(EA), eV:	-8.57(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

6-amino-5-[2-(azocan-1-ium-1-yl)acetyl]-1-benzyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)NC3=CC=CC=C3

DOS

IR

Vibrations