Geometry & MOs

Info

ID:

194039

PubChem CID:

78472743

Reduced:

O4N5C21H24 (1)

Stoich.:

A4B5C21D24 (1)

Weight, g/mol:

422.314458

ΔHf, kcal/mol:

-31.05

Dipole, Da:

8.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.096868

Charge, e:

 2

Chem-info

IUPAC name:

1-[4-[2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol

Drug info:

PubChemData

Smile

CCOC(=O)C[NH2+]C(C1=CC2=C(C=C1)OCO2)C3=NN=NN3C4=C(C=CC=C4C)C

DOS

IR

Vibrations