Geometry & MOs

Info

ID:	134062
PubChem CID:	51635706
Reduced:	N2O4C25H37 (1)
Stoich.:	A2B4C25D37 (1)
Weight, g/mol:	352.223631
ΔH_f, kcal/mol:	-105.78
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.926137
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-[(3R)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CN(CCC1=CC(=C(C=C1)OC)OC)[C@H]2CCC[NH+](C2)CC3=CC(=CC=C3)OCCO

DOS

IR

Vibrations