Geometry & MOs

Info

ID:	379371
PubChem CID:	134419209
Reduced:	NO2C17H32 (1)
Stoich.:	AB2C17D32 (1)
Weight, g/mol:	388.272593
ΔH_f, kcal/mol:	-109.86
Dipole, Da:	2.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753207
Charge, e:	2

Chem-info

IUPAC name:

[(2R)-3,3-dimethylbutan-2-yl] 3-[[4-(2-oxopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]benzoate

Drug info:

PubChemData

Smile

C[C@H](C(C)(C)C)OC(=O)CCC[N+]12CCC(CC1)CC2

DOS

IR

Vibrations