Iron(2+) hydrogen 2,2'-({2-[(carboxylatomethyl)(2-{[4-({5-[(5-{[5-({5-[(2-{[3-(dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol- 3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}amino)-4-oxobutyl]amino}-2-oxoethyl)amino]ethyl}imino)diacetate (1:1:1)
[CAS# 88411-60-3]

Identification

• Name: Iron(2+) hydrogen 2,2'-({2-[(carboxylatomethyl)(2-{[4-({5-[(5-{[5-({5-[(2-{[3-(dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol- 3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}amino)-4-oxobutyl]amino}-2-oxoethyl)amino]ethyl}imino)diacetate (1:1:1)
• Synonyms: Ferrate(1-), (N-(2-(bis(carboxymethyl)amino)ethyl)-N-(2-((4-((5-(((5-(((5-(((5-(((5-(((3-(dimethylamino)propyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)amino)-4-oxobutyl)amino)-2-oxoethyl)glycinato(3-))-, hydrogen; P5E-Fe; Penta-N-methylpyrrolecarboxamide-edta-Fe(II)
• Molecular Formula: C₄₉H₆₃FeN₁₅O₁₃
• Molecular Weight: 1125.96
• CAS Registry Number: 88411-60-3
• SMILES: [H+].[Fe+2].O=C(Nc1c(C(=O)NCCCN(C)C)n(cc1)C)c5cc(NC(=O)c4cc(NC(=O)c3cc(NC(=O)c2cc(NC(=O)CCCNC(=O)CN(CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O)cn2C)cn3C)cn4C)cn5C
• InChI: 1S/C49H65N15O13.Fe/c1-57(2)14-9-13-51-49(77)44-34(11-15-58(44)3)56-48(76)38-21-33(25-62(38)7)55-47(75)37-20-32(24-61(37)6)54-46(74)36-19-31(23-60(36)5)53-45(73)35-18-30(22-59(35)4)52-39(65)10-8-12-50-40(66)26-63(27-41(67)68)16-17-64(28-42(69)70)29-43(71)72;/h11,15,18-25H,8-10,12-14,16-17,26-29H2,1-7H3,(H,50,66)(H,51,77)(H,52,65)(H,53,73)(H,54,74)(H,55,75)(H,56,76)(H,67,68)(H,69,70)(H,71,72);/q;+2/p-2
• InChIKey: KVFPDYMLWVCYKL-UHFFFAOYSA-L

Properties

• Boiling point: 1134.9°C at 760 mmHg (Cal.)
• Flash point: 640.2°C (Cal.)