Geometry & MOs

Info

ID:	50187
PubChem CID:	12012698
Reduced:	BrNOSH16C18 (1)
Stoich.:	ABCDE16F18 (1)
Weight, g/mol:	417.99868
ΔH_f, kcal/mol:	37.22
Dipole, Da:	6.9
IP(EA), eV:	-7.65(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone;bromide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=CC=[N+](C=C2)CC(=O)C3=CC=CS3.[Br-]

DOS

IR

Vibrations