Geometry & MOs

Info

ID:

10747

PubChem CID:

107567

Reduced:

N2S4O6H32C33 (1)

Stoich.:

A2B4C6D32E33 (1)

Weight, g/mol:

680.114321

ΔHf, kcal/mol:

-130.24

Dipole, Da:

12.84

IP(EA), eV:

 -7.97(-2.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

Drug info:

PubChemData

Smile

CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])C=C4N(C5=C(S4)C=CC6=CC=CC=C65)CCCS(=O)(=O)O

DOS

IR

Vibrations