Geometry & MOs

Info

ID:	136980
PubChem CID:	52134086
Reduced:	SO2N6C16H24 (1)
Stoich.:	AB2C6D16E24 (1)
Weight, g/mol:	349.217441
ΔH_f, kcal/mol:	-15.36
Dipole, Da:	2.24
IP(EA), eV:	-8.93(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[2-[[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidin-1-ium

Drug info:

PubChemData

Smile

CCCN1C(=NN=C1SCC(=O)NC[C@@H]2CCCO2)C3=CC=NN3C

DOS

IR

Vibrations