Geometry & MOs

Info

ID:

59172

PubChem CID:

24775680

Reduced:

NaS2N3O6C52H56 (1)

Stoich.:

AB2C3D6E52F56 (1)

Weight, g/mol:

884.376704

ΔHf, kcal/mol:

-176.88

Dipole, Da:

24.08

IP(EA), eV:

 -7.27(-2.22)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])/C=C/C4=C(/C(=C/C=C/5\C(C6=C(N5CCCCS(=O)(=O)[O-])C=CC7=CC=CC=C76)(C)C)/CCC4)C8=CC=C(C=C8)N)C.[Na+]

DOS

IR

Vibrations