Geometry & MOs

Info

ID:	41491
PubChem CID:	8145965
Reduced:	NO2C12H14 (2)
Stoich.:	AB2C12D14 (2)
Weight, g/mol:	398.220557
ΔH_f, kcal/mol:	-9.78
Dipole, Da:	6.2
IP(EA), eV:	-6.46(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C=CC(=C2C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)O

DOS

IR

Vibrations