71464725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 15 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 28 29 31 31 31 32 32 33 33 34 34 35 35 36 36 37 38 38 38 5 6 7 8 30 38 30 29 31 9 12 10 13 11 14 15 16 17 39 18 40 19 41 20 42 21 43 22 44 26 45 46 47 23 48 24 49 25 50 23 51 24 52 25 53 54 55 56 27 57 28 58 29 30 59 32 60 61 33 34 35 62 36 63 37 64 37 65 66 67 68 69 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 15 8 45 26 27 57 3 1 27 26 58 28 29 30 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 11 5.5 7 5.5 11 11 12 10 11.866 10.134 12.5 10.134 11.866 12.5 9.5 9.5 11.866 10.134 13.5 10.134 11.866 13.5 11 11 14 8.5 8 7 6.5 6.5 5 4 3.5 3.5 2.5 2.5 2 5 12.403 9.597 12.19 9.597 12.403 12.19 9.81 8.88 9.81 12.403 9.597 13.81 9.597 12.403 13.81 11 11 14.62 8.19 8.31 6.81 4.8923 5.5826 3.81 3.81 2.19 2.19 1.38 5.5369 4.69 4.4631 -0.2321 2.366 3.232 0.634 -1.232 0.7679 -0.2321 -0.2321 -1.732 1.268 0.634 -1.732 1.268 -1.0981 0.634 -1.0981 -2.732 2.268 0.634 -2.732 2.268 -1.0981 -3.232 2.768 -0.2321 0.634 1.5 1.5 0.634 2.366 -0.2321 -0.2321 0.634 -1.0981 0.634 -1.0981 -0.2321 3.232 -1.422 0.9579 1.1709 -1.422 0.9579 -1.635 1.1709 -1.0981 -1.635 -3.042 2.578 1.1709 -3.042 2.578 -1.635 -3.852 3.388 -0.2321 0.097 2.0369 0.097 -0.8426 -0.4441 1.1709 -1.635 1.1709 -1.635 -0.2321 3.542 3.769 2.922 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 10 11 12 13 14 15 17 18 19 20 21 22 32 32 33 34 35 36 9 12 10 13 11 14 17 18 19 20 21 22 26 23 24 25 23 24 25 33 34 35 36 37 37 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 789 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07E30020000000000000000000000000000000000003060C1800000000000015400001E08000000000C00C19806320882000420A80230F30C008200002000000888012004D808242280B11180300060800008A9871080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4E)-5-(benzyliminomethyl)-6-methoxy-1-methylene-6-oxo-hexa-2,4-dienyl]-triphenyl-phosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(5E)-7-methoxy-7-oxo-6-[(phenylmethyl)iminomethyl]hepta-1,3,5-trien-2-yl]-triphenylphosphonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(5<I>E</I>)-6-(benzyliminomethyl)-7-methoxy-7-oxohepta-1,3,5-trien-2-yl]-triphenylphosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(5E)-6-(benzyliminomethyl)-7-methoxy-7-oxohepta-1,3,5-trien-2-yl]-triphenylphosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(5E)-7-methoxy-7-oxidanylidene-6-[(phenylmethyl)iminomethyl]hepta-1,3,5-trien-2-yl]-triphenyl-phosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4E)-5-(benzyliminomethyl)-6-keto-6-methoxy-1-methylene-hexa-2,4-dienyl]-triphenyl-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H31NO2P/c1-28(16-15-19-30(34(36)37-2)27-35-26-29-17-7-3-8-18-29)38(31-20-9-4-10-21-31,32-22-11-5-12-23-32)33-24-13-6-14-25-33/h3-25,27H,1,26H2,2H3/q+1/b16-15?,30-19+,35-27? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AJNLNSHCUBVKDJ-IHFQJKFSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.20924123 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H31NO2P+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C(=CC=CC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C=NCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)/C(=C/C=CC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)/C=NCC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.20924123 38 0 0 0 2 1 1 0 1 -1