Geometry & MOs

Info

ID:	166810
PubChem CID:	74735941
Reduced:	OS2N4C19H32 (1)
Stoich.:	AB2C4D19E32 (1)
Weight, g/mol:	488.289974
ΔH_f, kcal/mol:	110.05
Dipole, Da:	9.38
IP(EA), eV:	-3.0(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-(3-cyanophenyl)-3-[[5-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea

Drug info:

PubChemData

Smile

C1C[NH+]2CC(C1CC2CNC(=S)NCC3=CC=CO3)C[NH+]4CCSCC4

DOS

IR

Vibrations