Mesoporphyrin IX dimethyl ester

• CAS: 1263-63-4
• Catalog Number: ACM1263634-2
• Category: Other Products
• Molecular Weight: 594.74
• Molecular Formula: C36H42N4O4
• Synonyms: Dimethyl 7,12-diethyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropionate
• IUPAC Name: methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• Canonical SMILES: CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)CCC(=O)OC)C)C)CC)C
• InChI: CQKDGYMHYLBWTQ-UHFFFAOYSA-N
• InChI Key: InChI=1S/C36H42N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,37-38H,9-14H2,1-8H3
• Melting Point: 214-215 °C-lit
• Appearance: Solid
• Storage: -20°C
• Complexity: 980
• Covalently-Bonded Unit Count: 1
• EC Number: 215-030-1
• Exact Mass: 594.321g/mol
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Heavy Atom Count: 44
• Isomeric SMILES: CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)CCC(=O)OC)C)C)CC)C
• Monoisotopic Mass: 594.321g/mol
• NSC Number: 16668
• Rotatable Bond Count: 10
• Topological Polar Surface Area: 110A^2