Geometry & MOs

Info

ID:	194078
PubChem CID:	78478670
Reduced:	O2N6C22H31 (1)
Stoich.:	A2B6C22D31 (1)
Weight, g/mol:	360.247344
ΔH_f, kcal/mol:	55.23
Dipole, Da:	8.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830340
Charge, e:	1

Chem-info

IUPAC name:

1-(2,5-dimethylphenyl)-3-[9-(2-methylpropyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea

Drug info:

PubChemData

Smile

CCCCC(C1=NN=NN1CC2=CC=CO2)[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations