Geometry & MOs

Info

ID:	173697
PubChem CID:	75671087
Reduced:	N2O4C23H33 (1)
Stoich.:	A2B4C23D33 (1)
Weight, g/mol:	402.193
ΔH_f, kcal/mol:	-105.86
Dipole, Da:	5.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.115507
Charge, e:	1

Chem-info

IUPAC name:

N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(4-methyl-1H-imidazol-1-ium-2-yl)ethanamine

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C[NH2+]CC2=CC(=C(C=C2)OCC(CN3CCOCC3)O)OC

DOS

IR

Vibrations