Geometry & MOs

Info

ID:	9178
PubChem CID:	86959
Reduced:	S2N4O4C21H21 (1)
Stoich.:	A2B4C4D21E21 (1)
Weight, g/mol:	457.100423
ΔH_f, kcal/mol:	-53.88
Dipole, Da:	8.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763460
Charge, e:	1

Chem-info

IUPAC name:

3-[(2,5-dimethylphenyl)sulfamoyl]-4-[(4-methylphenyl)sulfonylamino]benzenediazonium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)[N+]#N)S(=O)(=O)NC3=C(C=CC(=C3)C)C

DOS

IR

Vibrations