Geometry & MOs

Info

ID:	214540
PubChem CID:	85083168
Reduced:	N2O2C26H47 (1)
Stoich.:	A2B2C26D47 (1)
Weight, g/mol:	546.270542
ΔH_f, kcal/mol:	-78.72
Dipole, Da:	17.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.886143
Charge, e:	0

Chem-info

IUPAC name:

N-(1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl)-9H-xanthene-4-carboxamide;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CCCCCCCC[N+](C)(CCCCCCCC)CC1=CC(=C(C)NO)C(=O)C=C1

DOS

IR

Vibrations