Geometry & MOs

Info

ID:	187736
PubChem CID:	77616947
Reduced:	ON6C12H22 (1)
Stoich.:	AB6C12D22 (1)
Weight, g/mol:	661.398539
ΔH_f, kcal/mol:	-3.06
Dipole, Da:	4.78
IP(EA), eV:	-8.87(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butyl-9-[(3,5-dimethylpyrazolidin-4-yl)-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

Drug info:

PubChemData

Smile

CC(C)NC1=NC=CC(=N1)C2CNNC2NCCO

DOS

IR

Vibrations