Geometry & MOs

Info

ID:	41476
PubChem CID:	8145941
Reduced:	SO2N3H18C22 (1)
Stoich.:	AB2C3D18E22 (1)
Weight, g/mol:	416.242356
ΔH_f, kcal/mol:	73.41
Dipole, Da:	8.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.790465
Charge, e:	2

Chem-info

IUPAC name:

(5S,6S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@H](C2=CC=CS2)[NH2+]CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations