Geometry & MOs

Info

ID:	174260
PubChem CID:	75745996
Reduced:	FON2C20H32 (1)
Stoich.:	ABC2D20E32 (1)
Weight, g/mol:	451.341007
ΔH_f, kcal/mol:	-71.07
Dipole, Da:	2.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752295
Charge, e:	2

Chem-info

IUPAC name:

[3-[3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl-[2-(4-hydroxypiperidin-1-yl)ethyl]azanium

Drug info:

PubChemData

Smile

C1CCC(CC1)C[NH+]2CCN(C(C2)CCO)CC3=CC=CC=C3F

DOS

IR

Vibrations