Geometry & MOs

Info

ID:

59173

PubChem CID:

24775681

Reduced:

S2N3O6C52H58 (1)

Stoich.:

A2B3C6D52E58 (1)

Weight, g/mol:

977.371953

ΔHf, kcal/mol:

-149.91

Dipole, Da:

7.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.434345

Charge, e:

 0

Chem-info

IUPAC name:

sodium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-[4-(2-hydroxyethylcarbamoyl)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

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

DOS

IR

Vibrations