Geometry & MOs

Info

ID:	51629
PubChem CID:	12014331
Reduced:	NOSC22H34 (1)
Stoich.:	ABCD22E34 (1)
Weight, g/mol:	643.45606
ΔH_f, kcal/mol:	-27.55
Dipole, Da:	14.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.142369
Charge, e:	0

Chem-info

IUPAC name:

[2-(1-benzofuran-2-yl)-2-oxoethyl]-tributylazanium;butyl(triphenyl)boranuide

Drug info:

PubChemData

Smile

CCCC[N+](CCCC)(CCCC)CC(=O)C1=CC2=CC=CC=C2S1

DOS

IR

Vibrations