Geometry & MOs

Info

ID:	40836
PubChem CID:	8144794
Reduced:	O2N3C22H31 (1)
Stoich.:	A2B3C22D31 (1)
Weight, g/mol:	329.197751
ΔH_f, kcal/mol:	-96.89
Dipole, Da:	1.64
IP(EA), eV:	-8.93(0.34)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-benzyl-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]piperidin-1-ium

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CN3CCC(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations