Geometry & MOs

Info

ID:

430479

PubChem CID:

135170543

Reduced:

NO4C10H15 (1)

Stoich.:

AB4C10D15 (1)

Weight, g/mol:

804.314104

ΔHf, kcal/mol:

-164.87

Dipole, Da:

5.16

IP(EA), eV:

 -9.85(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[(2Z)-2-[(2Z,4E)-3-[4-(aminomethyl)phenyl]-5-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCC1=CC(=O)N(C1OC(=O)OCC)C

DOS

IR

Vibrations