(2S-trans)-3-(3-((2-Aminoethyl)Amino)-3-Oxopropyl)-7-Carboxy-17-Ethenyl-12-Ethyl-2,3-Dihydro-2,8,13,18-Tetramethyl-21H,23H-Porphine-5-Acetic Acid
[CAS# 126294-34-6]

Identification

• Name: (2S-trans)-3-(3-((2-Aminoethyl)Amino)-3-Oxopropyl)-7-Carboxy-17-Ethenyl-12-Ethyl-2,3-Dihydro-2,8,13,18-Tetramethyl-21H,23H-Porphine-5-Acetic Acid
• Synonyms: Ce6mm; Chlorin E6 Monoethylenediamine Monoamide
• Molecular Formula: C₃₆H₄₂N₆O₅
• Molecular Weight: 638.77
• CAS Registry Number: 126294-34-6
• SMILES: [C@@H]2([C@@H](C3=CC1=C(C(=C([NH]1)C=C5[NH]C(=CC4=NC(=C(C2=N3)CC(O)=O)C(=C4C)C(O)=O)C(=C5C)CC)C=C)C)C)CCC(=O)NCCN
• InChI: 1S/C36H42N6O5/c1-7-21-17(3)25-14-27-19(5)23(9-10-31(43)38-12-11-37)34(41-27)24(13-32(44)45)35-33(36(46)47)20(6)28(42-35)16-30-22(8-2)18(4)26(40-30)15-29(21)39-25/h7,14-16,19,23,39-40H,1,8-13,37H2,2-6H3,(H,38,43)(H,44,45)(H,46,47)/t19-,23-/m0/s1
• InChIKey: KCDJYFWSPASCQO-CVDCTZTESA-N

Properties

• Density: 1.278g/cm³ (Cal.)
• Boiling point: 1092.769°C at 760 mmHg (Cal.)
• Flash point: 614.685°C (Cal.)