Geometry & MOs

Info

ID:

81087

PubChem CID:

49854335

Reduced:

N2S2O4C37H43 (1)

Stoich.:

A2B2C4D37E43 (1)

Weight, g/mol:

687.280064

ΔHf, kcal/mol:

-118.89

Dipole, Da:

4.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.780873

Charge, e:

 2

Chem-info

IUPAC name:

6-[2-[(1E,3E,5E)-6-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hexa-1,3,5-trienyl]-3,3-dimethyl-5-thiophen-2-ylindol-1-ium-1-yl]hexanoic acid

Drug info:

PubChemData

Smile

CC[N+]1=C(SC2=CC=CC=C21)/C=C(\CCCC(=O)OC)/C=C/3\C(C4=C(N3CCCCCC(=O)O)C=CC(=C4)C5=CC=CS5)(C)C

DOS

IR

Vibrations