Geometry & MOs

Info

ID:	327347
PubChem CID:	126689636
Reduced:	F3O3N5H26C29 (1)
Stoich.:	A3B3C5D26E29 (1)
Weight, g/mol:	393.254895
ΔH_f, kcal/mol:	-147.54
Dipole, Da:	6.82
IP(EA), eV:	-9.46(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]propane-1-sulfonate

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)NC3=CC=CC(=C3)C(C4=CC=C(C=C4)CCC(CO)N)O)C#N

DOS

IR

Vibrations