3-[5,10,15,20-tetrakis(bromanyl)-18-(3-methoxy-3-oxidanylidene-propyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid

Systemtic Name: 3-[5,10,15,20-tetrakis(bromanyl)-18-(3-methoxy-3-oxidanylidene-propyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid Openeye Name: 3-[5,10,15,20-tetrabromo-18-(3-methoxy-3-oxo-propyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid CAS Name: 3-[5,10,15,20-tetrabromo-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name: 3-[5,10,15,20-tetrabromo-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid Traditional Name: 3-[5,10,15,20-tetrabromo-18-(3-keto-3-methoxy-propyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphin-2-yl]propionic acid Formula: C31H28Br4N4O10S2 MolecularWeight: 1000.32082

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=NC1=C(C3=C(C(=C(N3)C(=C4C(=C(C(=C(C5=NC(=C2Br)C(=C5C)CCC(=O)OC)Br)N4)C)S(=O)(=O)O)Br)C)S(=O)(=O)O)Br)CCC(=O)O

Isomeric SMILES

CC1=C(C2=NC1=C(C3=C(C(=C(N3)C(=C4C(=C(C(=C(C5=NC(=C2Br)C(=C5C)CCC(=O)OC)Br)N4)C)S(=O)(=O)O)Br)C)S(=O)(=O)O)Br)CCC(=O)O

InChI

InChI=1S/C31H28Br4N4O10S2/c1-10-14(6-8-16(40)41)26-21(35)27-15(7-9-17(42)49-5)11(2)22(36-27)18(32)24-12(3)30(50(43,44)45)29(38-24)20(34)25-13(4)31(51(46,47)48)28(39-25)19(33)23(10)37-26/h38-39H,6-9H2,1-5H3,(H,40,41)(H,43,44,45)(H,46,47,48)