Geometry & MOs

Info

ID:	39960
PubChem CID:	8143278
Reduced:	SO2N4H18C22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	312.290254
ΔH_f, kcal/mol:	47.13
Dipole, Da:	7.66
IP(EA), eV:	-8.97(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

Drug info:

PubChemData

Smile

C1C[C@@H](N(C1)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3)C5=NC6=CC=CC=C6S5

DOS

IR

Vibrations