Geometry & MOs

Info

ID:	175365
PubChem CID:	75889705
Reduced:	FON3C18H21 (1)
Stoich.:	ABC3D18E21 (1)
Weight, g/mol:	347.257277
ΔH_f, kcal/mol:	11.84
Dipole, Da:	7.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.931529
Charge, e:	2

Chem-info

IUPAC name:

[1-(1H-imidazol-3-ium-3-yl)-3,3-dimethylbutan-2-yl]-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

C[NH+](C)C(CNC1=C(C=C(C=C1)C#N)F)C2=CC(=CC=C2)OC

DOS

IR

Vibrations