Geometry & MOs

Info

ID:	138639
PubChem CID:	52399157
Reduced:	O2S2N7H16C20 (1)
Stoich.:	A2B2C7D16E20 (1)
Weight, g/mol:	347.269853
ΔH_f, kcal/mol:	131.74
Dipole, Da:	11.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.965870
Charge, e:	1

Chem-info

IUPAC name:

N-benzyl-N-[(2R)-3-hydroxy-2-methylpropyl]-2-(1-propan-2-ylpiperidin-1-ium-4-yl)acetamide

Drug info:

PubChemData

Smile

C=CC[N+]1=CN(C=C1)C2=NC3=CC=CC=C3N=C2N=S(=O)(C4=CC=CC5=NSN=C54)O

DOS

IR

Vibrations