Geometry & MOs

Info

ID:

318037

PubChem CID:

126648523

Reduced:

NS2O6C16H20 (2)

Stoich.:

AB2C6D16E20 (2)

Weight, g/mol:

773.154234

ΔHf, kcal/mol:

-386.7

Dipole, Da:

14.14

IP(EA), eV:

 -8.37(-2.82)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3,3-dimethyl-2-[(1E,3E)-7-methyl-6-[sulfo-(2-sulfo-2,3-dihydroindol-1-yl)methyl]octa-1,3,5-trienyl]-1-(4-sulfobutyl)indol-1-ium-5-sulfonic acid

Drug info:

PubChemData

Smile

CC(C)C(=C/C=C/C=C/C1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CCCCS(=O)(=O)O)C(N3C(CC4=CC=CC=C43)S(=O)(=O)O)S(=O)(=O)[O-]

DOS

IR

Vibrations