Geometry & MOs

Info

ID:	133806
PubChem CID:	51591057
Reduced:	S2N3O3C18H25 (1)
Stoich.:	A2B3C3D18E25 (1)
Weight, g/mol:	425.291651
ΔH_f, kcal/mol:	-94.47
Dipole, Da:	4.26
IP(EA), eV:	-8.76(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

benzyl-[[1-(2-tert-butylpyrimidine-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-propan-2-ylazanium

Drug info:

PubChemData

Smile

C[C@@H](CCC(C)C)NC(=O)CN(C1=NC=CS1)S(=O)(=O)C2=CC=CC=C2

DOS

IR

Vibrations