18-(1H-benzimidazol-2-ylsulfanyl)octadecanoate; iron(3+)

Systemtic Name: 18-(1H-benzimidazol-2-ylsulfanyl)octadecanoate; iron(3+) Openeye Name: ferric 18-(1H-benzimidazol-2-ylsulfanyl)octadecanoate CAS Name: 18-(1H-benzimidazol-2-ylthio)octadecanoate; iron(3+) IUPAC Name: 18-(1H-benzimidazol-2-ylsulfanyl)octadecanoate; iron(3+) Traditional Name: ferric 18-(1H-benzimidazol-2-ylthio)stearate Formula: C75H117FeN6O6S3 MolecularWeight: 1350.80808

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=N2)SCCCCCCCCCCCCCCCCCC(=O)[O-].C1=CC=C2C(=C1)NC(=N2)SCCCCCCCCCCCCCCCCCC(=O)[O-].C1=CC=C2C(=C1)NC(=N2)SCCCCCCCCCCCCCCCCCC(=O)[O-].[Fe+3]

Isomeric SMILES

C1=CC=C2C(=C1)NC(=N2)SCCCCCCCCCCCCCCCCCC(=O)[O-].C1=CC=C2C(=C1)NC(=N2)SCCCCCCCCCCCCCCCCCC(=O)[O-].C1=CC=C2C(=C1)NC(=N2)SCCCCCCCCCCCCCCCCCC(=O)[O-].[Fe+3]

InChI

InChI=1S/3C25H40N2O2S.Fe/c3*28-24(29)20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-21-30-25-26-22-18-15-16-19-23(22)27-25;/h3*15-16,18-19H,1-14,17,20-21H2,(H,26,27)(H,28,29);/q;;;+3/p-3