Geometry & MOs

Info

ID:	32160
PubChem CID:	6435730
Reduced:	ClNO4C22H26 (1)
Stoich.:	ABC4D22E26 (1)
Weight, g/mol:	455.194402
ΔH_f, kcal/mol:	-123.23
Dipole, Da:	2.78
IP(EA), eV:	-9.16(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl-[3-[2-[(Z)-3-oxo-1-phenylbut-1-en-2-yl]oxyphenoxy]propyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

Drug info:

PubChemData

Smile

CC(=O)/C(=C/C1=CC=CC=C1)/OC2=CC=CC=C2OCC[NH+]3CCOCC3.[Cl-]

DOS

IR

Vibrations