Geometry & MOs

Info

ID:	166166
PubChem CID:	74644181
Reduced:	ClSO2N4C22H24 (1)
Stoich.:	ABC2D4E22F24 (1)
Weight, g/mol:	326.212004
ΔH_f, kcal/mol:	-0.31
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.822638
Charge, e:	1

Chem-info

IUPAC name:

3-(3,4-dimethoxyphenyl)prop-2-enyl-(4-phenylbutan-2-yl)azanium

Drug info:

PubChemData

Smile

CC[N+]1=NC(=NC(=C1)OC2=CC=C(C=C2)Cl)SCC(=O)NC3=CC=C(C=C3)C(C)C

DOS

IR

Vibrations