Geometry & MOs

Info

ID:

143715

PubChem CID:

53252475

Reduced:

IN2O2C36H41 (1)

Stoich.:

AB2C2D36E41 (1)

Weight, g/mol:

533.316804

ΔHf, kcal/mol:

62.97

Dipole, Da:

10.38

IP(EA), eV:

 -7.06(-2.18)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(4E)-4-[(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-1-ium-2-yl)methylidene]-2-[(E)-(6-ethyl-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1)C(/C(=C\C3=C(/C(=C\C4=[N+](C5=C(C4(C)C)C=CC(=C5)CC)CC=C)/C3=O)O)/N2CC=C)(C)C.[I-]

DOS

IR

Vibrations