Geometry & MOs

Info

ID:

219208

PubChem CID:

85091597

Reduced:

NO4C23H24 (2)

Stoich.:

AB4C23D24 (2)

Weight, g/mol:

698.318316

ΔHf, kcal/mol:

-261.49

Dipole, Da:

2.97

IP(EA), eV:

 -8.14(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[2-[2-[3-[2-[3-(3-aminopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC(=C(C4=C(C=C3CO)OC)O)C5=C(C6=C(C=C(C(=C6C=C5)C7=C(C8=C(CC(NC8C)C)C=C7)O)CO)OC)O)O

DOS

IR

Vibrations