Geometry & MOs

Info

ID:

143709

PubChem CID:

53252139

Reduced:

N2O2C38H45 (1)

Stoich.:

A2B2C38D45 (1)

Weight, g/mol:

668.29774

ΔHf, kcal/mol:

34.81

Dipole, Da:

3.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.535643

Charge, e:

 0

Chem-info

IUPAC name:

(4E)-4-[(1-hept-6-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hept-6-enyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;bromide

Drug info:

PubChemData

Smile

CC\1(C2=CC=CC=C2N(/C1=C/C3=C(/C(=C\C4=[N+](C5=CC=CC=C5C4(C)C)CCCCC=C)/C3=O)O)CCCCC=C)C

DOS

IR

Vibrations