Geometry & MOs

Info

ID:

436692

PubChem CID:

135207593

Reduced:

N3O6C46H55 (1)

Stoich.:

A3B6C46D55 (1)

Weight, g/mol:

728.265802

ΔHf, kcal/mol:

-187.08

Dipole, Da:

9.29

IP(EA), eV:

 -7.82(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3,6-dichloro-2-[2,2,6-trimethyl-20-[6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexyl]-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid

Drug info:

PubChemData

Smile

CCCCCCN1CCCC2=CC3=C(C=C21)C(C4=CC5=[N+](CCCC5=CC4=C3C6=C(C=C(C=C6)C(=O)ON7C(=O)CCC7=O)C(=O)[O-])CCCCCC)(C)C

DOS

IR

Vibrations