Geometry & MOs

Info

ID:

81086

PubChem CID:

49854334

Reduced:

N2S2O4C37H42 (1)

Stoich.:

A2B2C4D37E42 (1)

Weight, g/mol:

643.266425

ΔHf, kcal/mol:

-76.13

Dipole, Da:

19.3

IP(EA), eV:

 -8.09(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

6-[(2E)-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-methoxy-6-oxohexylidene]-3,3-dimethyl-5-thiophen-2-ylindol-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