Geometry & MOs

Info

ID:	49642
PubChem CID:	11533435
Reduced:	S2N3O5C24H27 (1)
Stoich.:	A2B3C5D24E27 (1)
Weight, g/mol:	501.381809
ΔH_f, kcal/mol:	-143.91
Dipole, Da:	4.39
IP(EA), eV:	-9.15(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (E,2R,3S)-3-acetyloxy-2-(benzylamino)octadec-4-enoate

Drug info:

PubChemData

Smile

CC(=O)CS(=O)(=O)C1=CC=C(C=C1)C(CC2CCCC2)C(=O)NC3=NC4=C(S3)N=C(C=C4)OC

DOS

IR

Vibrations