Geometry & MOs

Info

ID:	59978
PubChem CID:	26522155
Reduced:	SN2O4C22H31 (1)
Stoich.:	AB2C4D22E31 (1)
Weight, g/mol:	397.249118
ΔH_f, kcal/mol:	-98.55
Dipole, Da:	4.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774513
Charge, e:	1

Chem-info

IUPAC name:

2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide

Drug info:

PubChemData

Smile

COCCN(CC1=CC=CS1)C(=O)C[NH+]2CCC[C@H]2C3=C(C=CC(=C3)OC)OC

DOS

IR

Vibrations