Geometry & MOs

Info

ID:

183020

PubChem CID:

76969289

Reduced:

ClSO4H15C18 (2)

Stoich.:

ABC4D15E18 (2)

Weight, g/mol:

1189.067117

ΔHf, kcal/mol:

-203.45

Dipole, Da:

7.16

IP(EA), eV:

 -8.96(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(3S)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-ethylpropan-1-amine;N-[[(3R)-8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-ethylpropan-1-amine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)[C@H](CC#CC2=CC=C(C=C2)Cl)C(=O)O.CC1=CC=C(C=C1)S(=O)(=O)[C@@H](CC#CC2=CC=C(C=C2)Cl)C(=O)O

DOS

IR

Vibrations