Geometry & MOs

Info

ID:	66185
PubChem CID:	46500393
Reduced:	NO3C23H26 (1)
Stoich.:	AB3C23D26 (1)
Weight, g/mol:	320.165054
ΔH_f, kcal/mol:	-73.72
Dipole, Da:	6.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.281039
Charge, e:	1

Chem-info

IUPAC name:

methyl 3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]benzoate

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=C1)[N+](=C(C2(C)C)/C=C/C3=CC=C(C=C3)C(=O)OC)C

DOS

IR

Vibrations