Geometry & MOs

Info

ID:	403998
PubChem CID:	135064207
Reduced:	ZnS4N12H40C56 (1)
Stoich.:	AB4C12D40E56 (1)
Weight, g/mol:	898.798941
ΔH_f, kcal/mol:	645.64
Dipole, Da:	17.16
IP(EA), eV:	-6.65(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-bis[[(Z)-octadec-9-enoyl]oxy]butyl (Z)-octadec-9-enoate

Drug info:

Smile

C[N+]1=CC=CC=C1SC2=CC=CC3=C2C4=NC5=NC(=NC6=C7C=CC=C(C7=C([N-]6)N=C8C9=C(C(=CC=C9)SC1=CC=CC=[N+]1C)C(=N8)N=C3[N-]4)SC1=CC=CC=[N+]1C)C1=C5C=CC=C1SC1=CC=CC=[N+]1C.[Zn+2]

DOS

IR

Vibrations