Geometry & MOs

Info

ID:	218907
PubChem CID:	85090143
Reduced:	INO2C26H40 (1)
Stoich.:	ABC2D26E40 (1)
Weight, g/mol:	398.305905
ΔH_f, kcal/mol:	-44.92
Dipole, Da:	12.16
IP(EA), eV:	-7.18(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[8-ethyl-8-(2-methylpropyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylcyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC[N+]1(C2CCC1CC(C2)OC(=O)C3CCCCC3C4=CC=CC=C4)CC(C)C.[I-]

DOS

IR

Vibrations