3-[20-(2-carboxyethyl)-9,14-diethenyl-22-hydroxy-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

• ChemBase ID: 106078
• Molecular Formular: C34H33FeN4O5
• Molecular Mass: 633.49462
• Monoisotopic Mass: 633.18003268
• SMILES: CC1=C(CCC(=O)O)C2=NC1=Cc1c(C=C)c(C)c3C=C4N=C(C=c5n([Fe](O)n13)c(=C2)c(CCC(=O)O)c5C)C(=C4C=C)C
• Canonical SMILES: C=CC1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe](n1c(=C2)c(C)c(c1=CC1=NC(=C3)C(=C1CCC(=O)O)C)CCC(=O)O)O)C=C
• InChI: InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3
• InChIKey: BMUDPLZKKRQECS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[20-(2-carboxyethyl)-9,14-diethenyl-22-hydroxy-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid
• IUPAC Traditional name: 3-[20-(2-carboxyethyl)-9,14-diethenyl-22-hydroxy-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid
• Synonyms: HEMATIN PORCINE

Database IDs

• CAS Number: 15489-90-4
• EC Number: 239-518-9
• PubChem SID: 162093888
• PubChem CID: 449355

CALCULATED PROPERTIES

• Acid pKa: 3.6162271
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.616508
• LogD (pH = 7.4): 1.3172971
• Log P: 7.5261903
• Molar Refractivity: 167.5972 cm^3
• Polarizability: 70.20547 Å^3
• Polar Surface Area: 130.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 1539 °C
• Boiling Point: 2735 °C at 1013 hPa
• Auto Ignition Point: > 100 °C
• Density: 7.87 g/cm^3 at 25 °C
• Vapor Pressure: ca. .000001 hPa at 25 °C

Safety Information

• Storage Condition: 2-8°C
• RTECS: NO6725000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• EU Hazard Identification Number: 11

DETAILS

MP Biomedicals - 02198969

From Porcine