Geometry & MOs

Info

ID:	191066
PubChem CID:	78101260
Reduced:	O2N3C20H21 (1)
Stoich.:	A2B3C20D21 (1)
Weight, g/mol:	566.280752
ΔH_f, kcal/mol:	36.33
Dipole, Da:	8.04
IP(EA), eV:	-8.14(-2.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(3,5-dimethylphenyl)-3-(1-propan-2-ylbenzo[e][1,3]benzoxazol-2-ylidene)prop-1-enyl]-1-propan-2-yl-[1,3]oxazolo[5,4-h]isoquinolin-1-ium

Drug info:

PubChemData

Smile

CN1C(=C2CCNCC2)C3=CC(=C4C=CC(=O)C(=C4)CO)C=CC3=N1

DOS

IR

Vibrations