Geometry & MOs

Info

ID:	174835
PubChem CID:	75820312
Reduced:	O3N5C20H28 (1)
Stoich.:	A3B5C20D28 (1)
Weight, g/mol:	379.1385
ΔH_f, kcal/mol:	-61.17
Dipole, Da:	5.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755231
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(3-bromophenyl)pyrrolidin-1-ium-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

CCOC(=O)C1CCCN(C1)C(=O)C[NH+]2CCCC2C3=NN=C4N3C=CC=C4

DOS

IR

Vibrations