Geometry & MOs

Info

ID:

427720

PubChem CID:

135161692

Reduced:

NSO4C13H17 (1)

Stoich.:

ABC4D13E17 (1)

Weight, g/mol:

715.281814

ΔHf, kcal/mol:

-126.5

Dipole, Da:

7.87

IP(EA), eV:

 -8.77(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(2E,4E,6E)-6-[5-(carboxymethyl)-3-(3-carboxypropyl)-1-(3-hydroxypropyl)-3-methylindol-2-ylidene]-1-(3-hydroxypropylphosphanyl)hexa-2,4-dienylidene]-ethyl-(2-methyl-4-sulfophenyl)azanium

Drug info:

PubChemData

Smile

CC1C2[C@](C(=O)N2)(S(=O)C1=O)[C@H]([C@H]3CCCC=C3)O

DOS

IR

Vibrations