Geometry & MOs

Info

ID:	137086
PubChem CID:	52150194
Reduced:	ON4C16H18 (1)
Stoich.:	AB4C16D18 (1)
Weight, g/mol:	358.203171
ΔH_f, kcal/mol:	44.24
Dipole, Da:	8.17
IP(EA), eV:	-9.23(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-methyl-4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]cinnoline-3-carbonitrile

Drug info:

PubChemData

Smile

C[C@H]1CN(C[C@@H](O1)C)C2=C(N=NC3=C2C=C(C=C3)C)C#N

DOS

IR

Vibrations