Geometry & MOs

Info

ID:	403942
PubChem CID:	135062915
Reduced:	BrReP2O3C41H49 (1)
Stoich.:	ABC2D3E41F49 (1)
Weight, g/mol:	292.193949
ΔH_f, kcal/mol:	220.73
Dipole, Da:	11.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 4.239371
Charge, e:	0

Chem-info

IUPAC name:

3-(1-adamantyl)-1-benzyl-4H-imidazol-3-ium-4-ide

Drug info:

PubChemData

Smile

[CH-]=O.[CH-]=O.[CH-]=O.C1=CC=C(C=C1)[PH+](CCCCCCC#CCCCCCC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.Br[Re]

DOS

IR

Vibrations