Geometry & MOs

Info

ID:

66186

PubChem CID:

46500394

Reduced:

NO2C21H22 (1)

Stoich.:

AB2C21D22 (1)

Weight, g/mol:

307.144653

ΔHf, kcal/mol:

-26.76

Dipole, Da:

1.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.278285

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations