Geometry & MOs

Info

ID:	166815
PubChem CID:	74737286
Reduced:	ClO2N7C23H26 (1)
Stoich.:	AB2C7D23E26 (1)
Weight, g/mol:	448.318869
ΔH_f, kcal/mol:	16.04
Dipole, Da:	4.52
IP(EA), eV:	-8.8(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CN1C2C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)C4=CC=CC=N4)CC5=CC=CC=C5Cl

DOS

IR

Vibrations