Geometry & MOs

Info

ID:	317406
PubChem CID:	126637311
Reduced:	ClO4N5H26C28 (1)
Stoich.:	AB4C5D26E28 (1)
Weight, g/mol:	185.176622
ΔH_f, kcal/mol:	-54.83
Dipole, Da:	3.37
IP(EA), eV:	-8.73(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-ethyl-1,7-dimethyl-3,5,7-triaza-1-azoniabicyclo[3.3.1]nonane

Drug info:

PubChemData

Smile

CC1=C2C=CN(C2=NC=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)COC4=CC5=C(C=C4)C=CC(=N5)NCC6=CC=C(C=C6)Cl)O)O

DOS

IR

Vibrations