Geometry & MOs

Info

ID:

134490

PubChem CID:

51704974

Reduced:

NSCl2O3C20H25 (1)

Stoich.:

ABC2D3E20F25 (1)

Weight, g/mol:

430.213067

ΔHf, kcal/mol:

-118.16

Dipole, Da:

9.57

IP(EA), eV:

 -9.65(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(3R,3'aR,8'aR,8'bS)-2'-(3,5-dimethylphenyl)-5-ethylspiro[1H-indole-3,4'-5,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-5-ium]-1',2,3'-trione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN([C@H]2CCS(=O)(=O)C2)C(=O)[C@H]3[C@@H](C3(C)C)C=C(Cl)Cl

DOS

IR

Vibrations