Geometry & MOs

Info

ID:	151159
PubChem CID:	53790859
Reduced:	N2O4H17C21 (1)
Stoich.:	A2B4C17D21 (1)
Weight, g/mol:	400.08603
ΔH_f, kcal/mol:	-74.8
Dipole, Da:	6.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.179026
Charge, e:	0

Chem-info

IUPAC name:

3-(3-bromo-4-heptylphenyl)-1-phenylprop-2-ene-1-thione

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)NC3=[N+](C2=O)C=C(C=C3)COC(=O)C4=CC=CC=C4

DOS

IR

Vibrations