Geometry & MOs

Info

ID:	232158
PubChem CID:	87575621
Reduced:	ClION5C17H19 (1)
Stoich.:	ABCD5E17F19 (1)
Weight, g/mol:	422.162208
ΔH_f, kcal/mol:	40.59
Dipole, Da:	3.41
IP(EA), eV:	-8.71(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane

Drug info:

PubChemData

Smile

CC1=C(C(=CN=C1CN2C=C(C3=C2N=C(N=C3Cl)N)I)C(C)C)OC

DOS

IR

Vibrations