Geometry & MOs

Info

ID:	67103
PubChem CID:	46505879
Reduced:	BrSO2H13C16 (1)
Stoich.:	ABC2D13E16 (1)
Weight, g/mol:	309.184112
ΔH_f, kcal/mol:	-16.57
Dipole, Da:	4.36
IP(EA), eV:	-9.3(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E,5E)-1-ethyl-3,5-bis[(1-methylpyrrol-2-yl)methylidene]piperidin-4-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC(=CS3)Br)/CC2

DOS

IR

Vibrations