Geometry & MOs

Info

ID:

296794

PubChem CID:

117593467

Reduced:

Cl2O7N10H52C55 (1)

Stoich.:

A2B7C10D52E55 (1)

Weight, g/mol:

1027.404395

ΔHf, kcal/mol:

-129.62

Dipole, Da:

17.62

IP(EA), eV:

 -8.18(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])O)C(=O)O.C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl

DOS

IR

Vibrations