Geometry & MOs

Info

ID:

80998

PubChem CID:

49854238

Reduced:

SN3O3C36H41 (1)

Stoich.:

AB3C3D36E41 (1)

Weight, g/mol:

596.294688

ΔHf, kcal/mol:

46.36

Dipole, Da:

12.36

IP(EA), eV:

 -7.29(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

5-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-thiophen-2-ylindol-1-ium-1-yl]pentan-1-ol

Drug info:

PubChemData

Smile

CCN\1C2=C(C=C(C=C2)[N+](=O)[O-])C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)C5=CC=CS5)CCCCC[O-])(C)C

DOS

IR

Vibrations