Geometry & MOs

Info

ID:

181826

PubChem CID:

76799444

Reduced:

SN2O4C38H41 (1)

Stoich.:

AB2C4D38E41 (1)

Weight, g/mol:

673.382775

ΔHf, kcal/mol:

-34.43

Dipole, Da:

7.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.210483

Charge, e:

 1

Chem-info

IUPAC name:

2-[2-[2-(benzenesulfonyl)-3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole

Drug info:

PubChemData

Smile

CCCCN1C2=CC=CC=C2OC1=CC=C3CCCC(=C3S(=O)(=O)C4=CC=CC=C4)C=CC5=[N+](C6=CC=CC=C6O5)CCCC

DOS

IR

Vibrations