Geometry & MOs

Info

ID:	133796
PubChem CID:	51589851
Reduced:	O3N4C18H29 (1)
Stoich.:	A3B4C18D29 (1)
Weight, g/mol:	348.216141
ΔH_f, kcal/mol:	-147.95
Dipole, Da:	12.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757232
Charge, e:	0

Chem-info

IUPAC name:

(5E)-5-[1-[[(1S,2S)-2-aminocyclohexyl]amino]ethylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

Drug info:

PubChemData

Smile

C/C(=C\1/C(=O)NC(=O)N(C1=O)C2CCCCC2)/N[C@H]3CCCC[C@@H]3[NH3+]

DOS

IR

Vibrations