Geometry & MOs

Info

ID:	395088
PubChem CID:	135024624
Reduced:	N2C35H37 (1)
Stoich.:	A2B35C37 (1)
Weight, g/mol:	541.358274
ΔH_f, kcal/mol:	101.23
Dipole, Da:	1.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828872
Charge, e:	1

Chem-info

IUPAC name:

(4S,5S)-1-[5-tert-butyl-2-(3,5-dimethylphenyl)phenyl]-3-cyclohexyl-4,5-diphenyl-4,5-dihydroimidazol-3-ium

Drug info:

PubChemData

Smile

C1CCCC(CCC1)[N+]2=CN([C@H]([C@@H]2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5C6=CC=CC=C6

DOS

IR

Vibrations