Geometry & MOs

Info

ID:	405412
PubChem CID:	135073855
Reduced:	BrSO2C19H27 (1)
Stoich.:	ABC2D19E27 (1)
Weight, g/mol:	407.257277
ΔH_f, kcal/mol:	-90.35
Dipole, Da:	3.27
IP(EA), eV:	-8.56(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-[benzyl-[(4S,5S)-1,3,4-trimethyl-5-phenyl-4,5-dihydroimidazol-1-ium-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]ethenolate

Drug info:

PubChemData

Smile

CCCCC(CC)CC(=O)CCSC1=C(C=C2CCOC2=C1)Br

DOS

IR

Vibrations