Geometry & MOs

Info

ID:

320877

PubChem CID:

126664061

Reduced:

N2S4O15C43H51 (1)

Stoich.:

A2B4C15D43E51 (1)

Weight, g/mol:

801.324334

ΔHf, kcal/mol:

-541.45

Dipole, Da:

6.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.723723

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OC\2=C(OCO/C2=C\C=C\3/C(C4=C(N3CCCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)/C=C/C5=[N+](C6=C(C5(C)C)C=C(C=C6)S(=O)(=O)O)CCCCS(=O)(=O)O

DOS

IR

Vibrations