Geometry & MOs

Info

ID:

188527

PubChem CID:

77728481

Reduced:

FS2N3O8C31H40 (1)

Stoich.:

AB2C3D8E31F40 (1)

Weight, g/mol:

685.408231

ΔHf, kcal/mol:

-358.16

Dipole, Da:

6.6

IP(EA), eV:

 -8.49(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

Drug info:

PubChemData

Smile

CC1(CSC(N1)C(=O)C(C)(C(=O)OC(C)(C)C)N(C2=CC=C(C=C2)OC(=O)N3CCCC3CO)S(=O)(=O)C4=CC=C(C=C4)F)C

DOS

IR

Vibrations