Geometry & MOs

Info

ID:	137971
PubChem CID:	52293382
Reduced:	SCl2N4O4C21H22 (1)
Stoich.:	AB2C4D4E21F22 (1)
Weight, g/mol:	368.233802
ΔH_f, kcal/mol:	-105.72
Dipole, Da:	7.09
IP(EA), eV:	-8.69(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-acetyl-N-[[4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1[C@H](C)C(=O)NC2=C(C=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)OC)Cl)Cl)C

DOS

IR

Vibrations