Geometry & MOs

Info

ID:

80996

PubChem CID:

49854236

Reduced:

SN4O6C41H45 (1)

Stoich.:

AB4C6D41E45 (1)

Weight, g/mol:

610.285186

ΔHf, kcal/mol:

-72.52

Dipole, Da:

6.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.496207

Charge, e:

 1

Chem-info

IUPAC name:

4-[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]butanehydrazide

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)CCCCCC(=O)ON6C(=O)CCC6=O)(C)C

DOS

IR

Vibrations