Geometry & MOs

Info

ID:

181544

PubChem CID:

76760353

Reduced:

N3O5H40C42 (1)

Stoich.:

A3B5C40D42 (1)

Weight, g/mol:

830.25934

ΔHf, kcal/mol:

-57.01

Dipole, Da:

4.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.825558

Charge, e:

 1

Chem-info

IUPAC name:

3-[2-[5-[1-benzyl-3-(2-formyloxyethyl)-1-methylbenzo[e]indol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-bromo-3-methyl-3-(3-phenylprop-2-enyl)indol-1-yl]propanoic acid

Drug info:

PubChemData

Smile

CCCCC1(C(=CC=C(C=CC2=[N+](C3=CC=CC=C3O2)CCOC=O)C#N)N(C4=C1C5=CC=CC=C5C=C4)CCC(=O)O)CC6=CC=CC=C6

DOS

IR

Vibrations