Geometry & MOs

Info

ID:	167545
PubChem CID:	74845047
Reduced:	ON6C21H33 (1)
Stoich.:	AB6C21D33 (1)
Weight, g/mol:	408.130326
ΔH_f, kcal/mol:	23.44
Dipole, Da:	5.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.019119
Charge, e:	1

Chem-info

IUPAC name:

[4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-[(2-methylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC(C)N1C=C(C=N1)C[NH2+]C2CC(CC3=NC(=NC=C23)N4CCOCC4)(C)C

DOS

IR

Vibrations