Geometry & MOs

Info

ID:

229309

PubChem CID:

87567387

Reduced:

NSO4C16H24 (1)

Stoich.:

ABC4D16E24 (1)

Weight, g/mol:

723.326813

ΔHf, kcal/mol:

-140.43

Dipole, Da:

3.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758933

Charge, e:

 2

Chem-info

IUPAC name:

(2S)-2-[2-[N-[2-[(2S)-1-carboxypyrrolidine-2-carbonyl]-2-azoniabicyclo[2.2.2]octa-1(6),4,7-trien-2-yl]-2,3-bis[(3S)-oxolan-3-yl]anilino]-2-azoniabicyclo[2.2.2]octa-1(6),4,7-triene-2-carbonyl]pyrrolidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CCCC[N+]1(CCC(=O)CC1)OS(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations