Geometry & MOs

Info

ID:

296789

PubChem CID:

117593150

Reduced:

ClN4O8H55C59 (1)

Stoich.:

AB4C8D55E59 (1)

Weight, g/mol:

1054.45168

ΔHf, kcal/mol:

-181.85

Dipole, Da:

16.52

IP(EA), eV:

 -7.46(-1.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;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.CC(C)OC(=O)NC1=CC(=CC=C1)Cl.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])O)C(=O)O

DOS

IR

Vibrations