Geometry & MOs

Info

ID:

167191

PubChem CID:

74793212

Reduced:

O2N3C23H28 (1)

Stoich.:

A2B3C23D28 (1)

Weight, g/mol:

419.278407

ΔHf, kcal/mol:

7.25

Dipole, Da:

8.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.132038

Charge, e:

 2

Chem-info

IUPAC name:

[2-[3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl-methyl-(1,2-oxazol-3-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C3=C(C=N2)C(CCC3)[NH2+]CC4=CC(=C(C=C4)OC)O)C

DOS

IR

Vibrations