Geometry & MOs

Info

ID:

81000

PubChem CID:

49854240

Reduced:

SN5O5C43H49 (1)

Stoich.:

AB5C5D43E49 (1)

Weight, g/mol:

748.353266

ΔHf, kcal/mol:

-22.67

Dipole, Da:

19.82

IP(EA), eV:

 -8.56(-2.16)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-6-[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]hexanamide

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(=NCCN6C(=O)CCC6=O)[O-])(C)C

DOS

IR

Vibrations