Geometry & MOs

Info

ID:	173801
PubChem CID:	75685036
Reduced:	N4O4C20H27 (1)
Stoich.:	A4B4C20D27 (1)
Weight, g/mol:	410.244367
ΔH_f, kcal/mol:	-74.99
Dipole, Da:	3.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788963
Charge, e:	1

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-3-yl]piperazin-4-ium

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC3(CC2)C4=C(CCN3)N=C[NH2+]4

DOS

IR

Vibrations