Geometry & MOs

Info

ID:

82599

PubChem CID:

49856228

Reduced:

ZnS2N9O11C81H89 (1)

Stoich.:

AB2C9D11E81F89 (1)

Weight, g/mol:

1490.656902

ΔHf, kcal/mol:

-128.81

Dipole, Da:

14.76

IP(EA), eV:

 -7.61(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[(2E)-2-[(2Z)-2-[2-[4-[2-[2-[2-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[(dipyridin-2-ylamino)methyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-3-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)OC)[N+](=C1/C=C/C3=CCC/C(=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)OC)(C)C)/C3OC6=CC=C(C=C6)C(=NCCCCOC7=CC(=CC(=C7)CN(C8=CC=CC=N8)C9=CC=CC=N9)CN(CC1=CC=CC=N1)CC1=CC=CC=N1)[O-])CCCCS(=O)(=O)[O-])C.[Zn+2]

DOS

IR

Vibrations