Geometry & MOs

Info

ID:

312265

PubChem CID:

126603959

Reduced:

N2S2I6O10H27C31 (1)

Stoich.:

A2B2C6D10E27F31 (1)

Weight, g/mol:

1647.7464

ΔHf, kcal/mol:

-206.63

Dipole, Da:

6.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.595646

Charge, e:

 1

Chem-info

IUPAC name:

3-[(2Z)-4,5,6-triiodo-3-methyl-3-[4-[6-methyl-2-(2-methylbutanoyl)-1-azabicyclo[3.1.0]hex-4-ene-6-carbonyl]phenyl]-2-[(2E,4E,6E)-7-[4,5,6-triiodo-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]indol-1-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1(C(=[N+](C2=CC(=C(C(=C21)I)I)I)CS(=O)(=O)O)/C=C/C=C/C=C/C=C\3/C(C4=C(C(=C(C=C4N3CS(=O)(=O)O)I)I)I)(C)CC(=O)O)CC(=O)O

DOS

IR

Vibrations