Geometry & MOs

Info

ID:

53477

PubChem CID:

14716257

Reduced:

NSO2H14C16 (2)

Stoich.:

ABC2D14E16 (2)

Weight, g/mol:

569.156875

ΔHf, kcal/mol:

0.34

Dipole, Da:

13.27

IP(EA), eV:

 -7.77(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[(2Z)-2-[(2E,4E)-3-methyl-5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzoxazol-3-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

C/C(=C\C=C/1\N(C2=C(O1)C3=CC=CC=C3C=C2)CCCS(=O)(=O)[O-])/C=C/C4=[N+](C5=C(S4)C=CC6=CC=CC=C65)C

DOS

IR

Vibrations