Geometry & MOs

Info

ID:	125053
PubChem CID:	50908226
Reduced:	ClN2C13H16 (1)
Stoich.:	AB2C13D16 (1)
Weight, g/mol:	412.083526
ΔH_f, kcal/mol:	34.58
Dipole, Da:	4.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.997675
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-6-(4-chlorophenyl)-1-propan-2-yl-7-aza-6-azoniabicyclo[3.2.1]oct-6-ene;trifluoromethanesulfonate

Drug info:

PubChemData

Smile

C[C@]12CCC[C@H](C1)[N+](=N2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations