Geometry & MOs

Info

ID:	137049
PubChem CID:	52144639
Reduced:	SO2N6C17H26 (1)
Stoich.:	AB2C6D17E26 (1)
Weight, g/mol:	347.201791
ΔH_f, kcal/mol:	-20.67
Dipole, Da:	4.98
IP(EA), eV:	-8.96(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[2-[[5-(2-ethylpyrazol-3-yl)-4-prop-2-enyl-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=NN3CC

DOS

IR

Vibrations