Geometry & MOs

Info

ID:	194034
PubChem CID:	78472358
Reduced:	N2O2C27H31 (1)
Stoich.:	A2B2C27D31 (1)
Weight, g/mol:	347.21571
ΔH_f, kcal/mol:	-3.46
Dipole, Da:	8.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.964758
Charge, e:	1

Chem-info

IUPAC name:

(3-methylpiperidin-1-yl)-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]methanone

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)NC(=O)C2CC[NH+](CC2)CC3=CC(=CC=C3)OC4=CC=CC=C4

DOS

IR

Vibrations