iron(3+) ion 2,5,13,16,24,27-hexaoxo-1,6,12,17,23,28-hexaazacyclotritriacontane-1,12,23-tris(olate)

• ChemBase ID: 157673
• Molecular Formular: C27H45FeN6O9
• Molecular Mass: 653.526
• Monoisotopic Mass: 653.25973955
• SMILES: C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)[O-])[O-])[O-].[Fe+3]
• Canonical SMILES: O=C1NCCCCCN([O-])C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CC1)[O-])[O-].[Fe+3]
• InChI: InChI=1S/C27H45N6O9.Fe/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22;/h1-21H2,(H,28,34)(H,29,35)(H,30,36);/q-3;+3
• InChIKey: MZFKJKOHYACYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion 2,5,13,16,24,27-hexaoxo-1,6,12,17,23,28-hexaazacyclotritriacontane-1,12,23-tris(olate)
• IUPAC Traditional name: iron(3+) ion 2,5,13,16,24,27-hexaoxo-1,6,12,17,23,28-hexaazacyclotritriacontane-1,12,23-tris(olate)
• Synonyms: 1,12,23-Trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone Iron(III) complex; Ferrioxamine E from Streptomyces antibioticus; 1,12,23-三羟基-1,6,12,17,23,28-六氮杂环三十三烷-2,5,13,16,24,27-异己酮铁(III) 络合物; 铁草氨菌素 E 来源于抗生素链霉菌

Database IDs

• CAS Number: 20008-20-2
• MDL Number: MFCD07785179
• PubChem SID: 24863908; 162251810
• PubChem CID: 167864

CALCULATED PROPERTIES

• Acid pKa: 7.9091125
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.1551802
• LogD (pH = 7.4): -2.280917
• Log P: -2.153495
• Molar Refractivity: 149.2791 cm^3
• Polarizability: 58.228237 Å^3
• Polar Surface Area: 217.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; ≥95% (HPLC)
• Grade: for microbiology
• Loss on Drying: ≤6% loss on drying
• Empirical Formula (Hill Notation): C27H45FeN6O9

DETAILS

Sigma Aldrich - 38266

General description
Supplementation of pre-enrichment broth and enrichment broth media with ferrioxamine E significantly improved the recovery of Salmonella from artificially or naturally contaminated foods.