Geometry & MOs

Info

ID:

166596

PubChem CID:

74714101

Reduced:

SO3N4C15H17 (1)

Stoich.:

AB3C4D15E17 (1)

Weight, g/mol:

344.258954

ΔHf, kcal/mol:

18.13

Dipole, Da:

3.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.183051

Charge, e:

 1

Chem-info

IUPAC name:

(3,5-dimethyl-1-adamantyl)-[(2-ethoxy-3-methoxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)C=NN2C(=C(N=NC2=S)C)[O-])OC

DOS

IR

Vibrations