Geometry & MOs

Info

ID:

137251

PubChem CID:

52176965

Reduced:

SO2N5H14C17 (1)

Stoich.:

AB2C5D14E17 (1)

Weight, g/mol:

128.143925

ΔHf, kcal/mol:

52.3

Dipole, Da:

3.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.806916

Charge, e:

 1

Chem-info

IUPAC name:

(3S)-3-propan-2-ylpiperidin-1-ium

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[N+]2=CC(=C3C(=C2)C(=O)NN3)C(=O)NC4=NC=CS4

DOS

IR

Vibrations