Geometry & MOs

Info

ID:	49319
PubChem CID:	11532814
Reduced:	ClSN3O6C20H20 (1)
Stoich.:	ABC3D6E20F20 (1)
Weight, g/mol:	465.152277
ΔH_f, kcal/mol:	-124.43
Dipole, Da:	8.49
IP(EA), eV:	-8.7(-2.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane;hydrochloride

Drug info:

PubChemData

Smile

COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=O)C(=C(C3=O)OC)Cl)SC)OC

DOS

IR

Vibrations