Geometry & MOs

Info

ID:	219654
PubChem CID:	85164350
Reduced:	BrN2O6C26H27 (1)
Stoich.:	AB2C6D26E27 (1)
Weight, g/mol:	542.13742
ΔH_f, kcal/mol:	-161.5
Dipole, Da:	3.42
IP(EA), eV:	-9.0(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-2-enyl-triphenylphosphanium;bromide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C(C1Br)CN2C=C(C3=C2C=C(C=C3OCC4=CC=CC=C4)C(=O)OC)C=O

DOS

IR

Vibrations