Geometry & MOs

Info

ID:	135650
PubChem CID:	51909894
Reduced:	ClOSN3C21H27 (1)
Stoich.:	ABCD3E21F27 (1)
Weight, g/mol:	429.265437
ΔH_f, kcal/mol:	16.14
Dipole, Da:	2.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803606
Charge, e:	1

Chem-info

IUPAC name:

(2S,4S)-1-benzyl-4-[(2,5-dimethylphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CNC(=O)[C@@H]1C[C@H](C[NH+]1CC2=CC(=CC=C2)Cl)NCC3=CC=C(C=C3)SC

DOS

IR

Vibrations