Geometry & MOs

Info

ID:

177014

PubChem CID:

76125581

Reduced:

O2C45H74 (1)

Stoich.:

A2B45C74 (1)

Weight, g/mol:

1077.15368

ΔHf, kcal/mol:

-189.54

Dipole, Da:

2.74

IP(EA), eV:

 -8.13(0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 -2

Chem-info

IUPAC name:

3-(carboxymethyl)-2-[3-[3-[2-[[2-[3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfonatomethyl)indol-5-yl]methylamino]-2-oxoethyl]-5-sulfonato-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole-5-sulfonate

Drug info:

PubChemData

Smile

CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C(=CC=C3C2=CCC4(C3CCC4C(C)CCCC(C)C)C)C1)C

DOS

IR

Vibrations