Geometry & MOs

Info

ID:	228149
PubChem CID:	87563530
Reduced:	ClN6C15H17 (1)
Stoich.:	AB6C15D17 (1)
Weight, g/mol:	485.33927
ΔH_f, kcal/mol:	79.97
Dipole, Da:	4.62
IP(EA), eV:	-8.67(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[[4-[(4-benzyl-1,2,4-triazol-3-yl)-(1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)methyl]phenyl]methyl]piperidine

Drug info:

PubChemData

Smile

CC(C)C1=C2C(=NN1)C(=NC(=N2)Cl)NCC3=CC=CC=C3N

DOS

IR

Vibrations