Geometry & MOs

Info

ID:	174831
PubChem CID:	75820308
Reduced:	N2O2C21H33 (1)
Stoich.:	A2B2C21D33 (1)
Weight, g/mol:	329.259289
ΔH_f, kcal/mol:	-70.85
Dipole, Da:	4.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.124794
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(4-tert-butylphenyl)pyrrolidin-1-ium-1-yl]-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2CCC[NH+]2CC(=O)N3CC(CC(C3)C)C

DOS

IR

Vibrations