Geometry & MOs

Info

ID:	174255
PubChem CID:	75744746
Reduced:	OSN3C22H32 (1)
Stoich.:	ABC3D22E32 (1)
Weight, g/mol:	452.216101
ΔH_f, kcal/mol:	-4.29
Dipole, Da:	6.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.923319
Charge, e:	1

Chem-info

IUPAC name:

1-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C)C(C)NC(=O)CN2CC[NH+](CC2)CC3=CSC=C3)C

DOS

IR

Vibrations