Geometry & MOs

Info

ID:

81800

PubChem CID:

49855174

Reduced:

N2S4O11C42H47 (1)

Stoich.:

A2B4C11D42E47 (1)

Weight, g/mol:

674.272239

ΔHf, kcal/mol:

-356.68

Dipole, Da:

4.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.873387

Charge, e:

 1

Chem-info

IUPAC name:

6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-thiophen-2-ylindol-1-yl]hexanoic acid

Drug info:

PubChemData

Smile

CC1(C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)[N+](=C1/C=C/C=C/C=C\4/C(C5=C(N4CCCCCC(=O)O)C=CC(=C5)C6=CC=CS6)(C)C)CCCS(=O)(=O)O)C

DOS

IR

Vibrations