Geometry & MOs

Info

ID:

81089

PubChem CID:

49854338

Reduced:

SN5O7C57H61 (1)

Stoich.:

AB5C7D57E61 (1)

Weight, g/mol:

960.436996

ΔHf, kcal/mol:

-88.4

Dipole, Da:

17.31

IP(EA), eV:

 -8.6(-2.13)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

6-[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]hexanoylamino]-2-(9H-fluoren-9-yloxycarbonylamino)hexanoic acid

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)NCCCCC(C(=O)[O-])NC(=O)OC6C7=CC=CC=C7C8=CC=CC=C68)(C)C

DOS

IR

Vibrations