Geometry & MOs

Info

ID:	80769
PubChem CID:	49836673
Reduced:	BrON2C10H14 (1)
Stoich.:	ABC2D10E14 (1)
Weight, g/mol:	424.052752
ΔH_f, kcal/mol:	-26.25
Dipole, Da:	7.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.883496
Charge, e:	0

Chem-info

IUPAC name:

oxo-[(Z)-[1-[[5-[[(2E)-2-(oxoazaniumylmethylidene)pyridin-1-yl]methyl]thiophen-2-yl]methyl]pyridin-2-ylidene]methyl]azanium;dichloride

Drug info:

PubChemData

Smile

C1=C[N+](=CC=C1C(=O)N)CCCCBr

DOS

IR

Vibrations