Geometry & MOs

Info

ID:

320878

PubChem CID:

126664062

Reduced:

N2S2O8C44H53 (1)

Stoich.:

A2B2C8D44E53 (1)

Weight, g/mol:

961.237964

ΔHf, kcal/mol:

-266.78

Dipole, Da:

4.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.876223

Charge, e:

 1

Chem-info

IUPAC name:

(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-ethylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C\2=C(OCO/C2=C\C=C\3/C(C4=CC=CC=C4N3CCCCS(=O)(=O)O)(C)C)/C=C/C5=[N+](C6=CC=CC=C6C5(C)C)CCCCS(=O)(=O)O

DOS

IR

Vibrations