Geometry & MOs

Info

ID:

66183

PubChem CID:

46500391

Reduced:

NOC20H22 (1)

Stoich.:

ABC20D22 (1)

Weight, g/mol:

306.185789

ΔHf, kcal/mol:

18.79

Dipole, Da:

2.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.324992

Charge, e:

 1

Chem-info

IUPAC name:

5-ethoxy-1,3,3-trimethyl-2-[(E)-2-phenylethenyl]indol-1-ium

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)OC)[N+](=C1/C=C/C3=CC=CC=C3)C)C

DOS

IR

Vibrations