Geometry & MOs

Info

ID:	46504
PubChem CID:	10524817
Reduced:	O3N4C22H28 (1)
Stoich.:	A3B4C22D28 (1)
Weight, g/mol:	396.273656
ΔH_f, kcal/mol:	-97.71
Dipole, Da:	2.94
IP(EA), eV:	-9.05(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ditert-butyl 8-cyano-1,5,9-triazacyclododecane-1,5-dicarboxylate

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(N=C(N2COC)C3CCCC3)N(C1=O)CC4=CC=CC=C4

DOS

IR

Vibrations