Geometry & MOs

Info

ID:	1270
PubChem CID:	4073
Reduced:	S2N3O6C26H33 (1)
Stoich.:	A2B3C6D26E33 (1)
Weight, g/mol:	547.181078
ΔH_f, kcal/mol:	-202.53
Dipole, Da:	7.37
IP(EA), eV:	-8.63(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCCCN1C(=O)C(=CC=CC=C2N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC

DOS

IR

Vibrations