Geometry & MOs

Info

ID:

81088

PubChem CID:

49854337

Reduced:

S2N3O5C38H45 (1)

Stoich.:

A2B3C5D38E45 (1)

Weight, g/mol:

959.429171

ΔHf, kcal/mol:

-112.13

Dipole, Da:

9.28

IP(EA), eV:

 -7.63(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

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)hexanoate

Drug info:

PubChemData

Smile

CC1(C2=C(N=C1/C=C/C=C/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)C5=CC=CS5)CCCCCC(=O)O)[N+](=CC=C2)CCCS(=O)(=O)O)C

DOS

IR

Vibrations