Geometry & MOs

Info

ID:

223053

PubChem CID:

85334279

Reduced:

O7N8C22H39 (2)

Stoich.:

A7B8C22D39 (2)

Weight, g/mol:

1055.17236

ΔHf, kcal/mol:

-690.49

Dipole, Da:

13.21

IP(EA), eV:

 -9.5(0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[4-[6-bromo-2-[7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)N(C)C(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)N)N(C)C(=O)C(C)N(C)C(=O)C(CCC(=O)N)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations