Geometry & MOs

Info

ID:	192564
PubChem CID:	78286794
Reduced:	O3N4C21H29 (1)
Stoich.:	A3B4C21D29 (1)
Weight, g/mol:	401.255266
ΔH_f, kcal/mol:	-91.76
Dipole, Da:	6.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754349
Charge, e:	1

Chem-info

IUPAC name:

6-amino-5-[2-(azocan-1-ium-1-yl)acetyl]-1-benzyl-3-ethyl-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)CC2=CC=CC=C2)N)C(=O)CN3CCCCCCC3

DOS

IR

Vibrations