Geometry & MOs

Info

ID:	41083
PubChem CID:	8145222
Reduced:	N3C25H25 (1)
Stoich.:	A3B25C25 (1)
Weight, g/mol:	425.212356
ΔH_f, kcal/mol:	123.28
Dipole, Da:	1.57
IP(EA), eV:	-8.92(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(2,4-dimethylphenyl)-4-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]tetrazole-5-thione

Drug info:

PubChemData

Smile

CC1=C(C[C@@H](N(C1)CC2=CC=CC=C2)C3=CC=CC=C3)N=NC4=CC=CC=C4

DOS

IR

Vibrations