Geometry & MOs

Info

ID:

132348

PubChem CID:

51347082

Reduced:

ClN3S3O12C47H67 (1)

Stoich.:

AB3C3D12E47F67 (1)

Weight, g/mol:

634.355929

ΔHf, kcal/mol:

-473.2

Dipole, Da:

5.2

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.290313

Charge, e:

 0

Chem-info

IUPAC name:

6-[(11Z)-11-[(2E,4E)-5-(10,10-dimethyl-12-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-11-yl)penta-2,4-dienylidene]-10-methyl-12-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8-pentaen-10-yl]hexanoate

Drug info:

PubChemData

Smile

CC1(C(=[N+]2CCCC3=C2C1=C(C=C3)S(=O)(=O)O)/C=C/C=C\4/C(C5=C(C=CC6=C5N4CCC6)S(=O)(=O)O)(C)CCCCS(=O)(=O)O)CCCCCC(=O)NCCOCCOCCCCCCCl

DOS

IR

Vibrations