Geometry & MOs

Info

ID:	219269
PubChem CID:	85098328
Reduced:	O3N5C41H57 (1)
Stoich.:	A3B5C41D57 (1)
Weight, g/mol:	668.152361
ΔH_f, kcal/mol:	-45.87
Dipole, Da:	7.81
IP(EA), eV:	-8.1(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4,5-bis(methoxycarbonyl)-2-tributylphosphaniumyl-1,3-dithiol-2-yl]-4-oxo-1,4-dithiophen-2-ylbut-1-en-1-olate

Drug info:

PubChemData

Smile

COC1=C(C=NC=C1)CN2CCC(CC2)N(CCCCOCCCN3CCC(C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C(=O)N)CC6CC6

DOS

IR

Vibrations