Geometry & MOs

Info

ID:	406952
PubChem CID:	135078991
Reduced:	NSO2C21H23 (1)
Stoich.:	ABC2D21E23 (1)
Weight, g/mol:	442.171556
ΔH_f, kcal/mol:	14.1
Dipole, Da:	4.92
IP(EA), eV:	-9.34(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-diazonio-1-(2,4-dimethylpentan-3-yloxy)-1-oxo-6-[4-(trifluoromethoxycarbonyl)phenyl]hex-2-en-3-olate

Drug info:

PubChemData

Smile

CCCCC#C[C@@H]1[C@@H](N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3

DOS

IR

Vibrations