Geometry & MOs

Info

ID:

224157

PubChem CID:

85338905

Reduced:

SN6O6C44H70 (1)

Stoich.:

AB6C6D44E70 (1)

Weight, g/mol:

787.341047

ΔHf, kcal/mol:

-265.92

Dipole, Da:

3.69

IP(EA), eV:

 -8.54(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[3-[3,3-dimethyl-1-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC3C(C(OC3N4C=NC5=C(N=CN=C54)N)C[S+](C)CCC(C(=O)[O-])N)O)C

DOS

IR

Vibrations