Geometry & MOs

Info

ID:	167275
PubChem CID:	74800364
Reduced:	SN2O2C25H33 (1)
Stoich.:	AB2C2D25E33 (1)
Weight, g/mol:	487.307302
ΔH_f, kcal/mol:	-12.94
Dipole, Da:	3.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.954500
Charge, e:	1

Chem-info

IUPAC name:

4-(3,5-dimethylpyrazol-1-yl)-N-[[8-(3-phenylpropyl)-1-oxa-8-azoniaspiro[4.5]decan-2-yl]methyl]benzamide

Drug info:

PubChemData

Smile

CC(=CC[NH+]1CCC2(CC1)C(C(C3=CC=CC=C23)NC(=O)CC4=CC=CS4)OC)C

DOS

IR

Vibrations