Geometry & MOs

Info

ID:

325239

PubChem CID:

126682244

Reduced:

SN3O6C53H70 (1)

Stoich.:

AB3C6D53E70 (1)

Weight, g/mol:

584.364088

ΔHf, kcal/mol:

-208.83

Dipole, Da:

6.48

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.761709

Charge, e:

 1

Chem-info

IUPAC name:

N,N-dimethyl-4-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyaniline

Drug info:

PubChemData

Smile

CCCCN\1C2=CC=CC=C2C(/C1=C\C=C\3/CCCC(=C3OC4=CC=C(C=C4)N(C)CCCCCC(=O)OCC)/C=C/C5=[N+](C6=CC=CC=C6C5(C)C)CCCCS(=O)(=O)O)(C)C

DOS

IR

Vibrations