Geometry & MOs

Info

ID:	139256
PubChem CID:	52499279
Reduced:	SN3O3C18H29 (1)
Stoich.:	AB3C3D18E29 (1)
Weight, g/mol:	422.241687
ΔH_f, kcal/mol:	-126.5
Dipole, Da:	10.85
IP(EA), eV:	-8.99(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

bis[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-but-2-enedioate

Drug info:

PubChemData

Smile

CN(C)[C@H](CNC(=O)NC1=CC(=CC=C1)S(=O)(=O)C)C2CCCCC2

DOS

IR

Vibrations