54713170 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 8 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 2 -1 8 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 28 28 29 30 30 31 31 32 32 33 33 34 35 35 36 36 37 38 38 39 39 40 40 40 41 42 42 43 43 43 44 44 45 45 45 46 47 47 48 49 50 50 51 51 54 54 55 55 56 56 56 57 57 57 58 17 90 21 52 100 53 101 52 53 16 20 32 22 24 45 41 56 57 11 12 59 60 13 17 14 21 15 30 19 31 27 35 18 40 23 26 33 29 38 26 43 28 25 42 27 52 34 36 37 39 61 62 29 53 63 44 64 47 65 50 51 34 66 67 48 68 37 69 70 49 72 41 71 73 74 75 46 46 76 77 78 79 48 83 80 81 82 84 49 85 86 87 54 88 55 89 58 91 58 92 93 94 95 96 97 98 99 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 2 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 33 18 66 34 67 24 2 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 4.3698 4.8163 4.3698 5.8423 3.5037 4.5155 9.983 4.9362 1.4061 6.1018 6.1018 6.4438 6.9678 7.4286 6.9678 9.3138 5.2358 8.4003 7.7707 9.483 5.801 4.0702 5.2358 5.8022 4.0702 8.5048 6.1018 6.1431 7.1279 7.8618 8.0858 10.9775 7.5343 6.6682 7.8618 5.8022 4.9362 8.7936 3.1762 9.5218 2.2702 3.1762 9.8897 8.7678 4.9362 2.2702 9.113 8.7678 9.4692 11.3842 11.5653 4.3698 5.5003 12.3788 12.5598 0.5381 1.4099 12.9665 5.5325 6.7124 8.0441 6.1018 7.3399 7.8546 7.867 7.5343 6.6682 7.8546 6.3392 4.9362 3.1834 8.9989 10.1282 9.6507 8.9153 3.1834 9.3233 10.1419 10.4561 4.3162 4.9362 5.5562 9.3036 1.7344 9.5097 9.3036 10.0794 11.0198 11.3131 3.8328 12.6309 12.9242 0.2302 0 0.8461 2.0299 1.4123 0.7899 13.5831 3.8328 5.4438 5.8261 3.294 8.8261 0.4749 7.3261 1.5883 13.5016 13.838 15.8622 4.8261 5.8261 3.8864 6.3261 3.7128 7.3261 14.2447 6.3261 13.838 2.7731 12.6356 3.1204 14.338 7.3261 14.338 15.338 12.8435 7.8261 2.1807 2.007 5.7914 4.5209 13.6061 14.338 13.838 7.8608 15.338 15.838 2.5764 15.8727 15.2229 15.3588 13.8033 11.722 6.3053 12.838 14.3172 4.348 7.3469 3.3692 14.5197 12.7971 7.8261 1.4146 14.6242 12.9016 15.3655 16.8621 13.8152 5.0717 4.9338 12.4286 8.4461 1.4244 5.1715 5.1011 14.958 13.218 8.4807 15.648 16.458 16.4926 1.9914 15.094 15.8293 15.3518 13.1834 11.4698 11.1556 11.9742 12.838 12.218 12.838 5.9932 14.0051 4.8244 7.659 3.2592 15.0213 12.2307 6.1361 15.1906 12.4 15.9036 15.0576 14.8274 16.8598 17.4821 16.8645 13.88 9.1361 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 24 25 25 28 30 31 32 32 35 36 38 39 41 42 44 47 50 51 54 55 16 20 22 24 13 17 14 21 15 30 19 31 27 35 18 23 26 29 38 26 28 25 42 27 36 37 39 29 44 47 50 51 48 37 49 41 46 46 48 49 54 55 58 58 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38000000000000000000000000000001600000003C60C1830000000000F1FC00001E00000800000C0C819E0432CEF30C1200A80324F24C0082802025222008D8213C6CD80827F6C2959384714865E011C8D98798E8F48EE0008340001A0000C001068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-carboxy-1-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]naphthalen-2-olate;2-[(E)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-N,N,1-trimethyl-quinolin-1-ium-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-carboxy-1-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-2-naphthalenolate;2-[(E)-2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethenyl]-N,N,1-trimethyl-6-quinolin-1-iumamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-[(<I>E</I>)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-<I>N</I>,<I>N</I>,1-trimethylquinolin-1-ium-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-carboxy-1-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]naphthalen-2-olate;2-[(E)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)ethenyl]-N,N,1-trimethyl-quinolin-1-ium-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-carboxy-1-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]naphthalen-2-olate;[2-[(E)-2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-1-methyl-quinolin-1-ium-6-yl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H28N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFWFZMYQXOKWIY-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 769.31518610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C49H43N3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 769.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 769.31518610 58 0 0 0 1 1 0 0 2 -1