6694 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 17 8 8 8 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 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 5 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 10 11 34 65 34 12 21 22 13 23 24 8 9 14 10 17 11 18 15 16 15 19 16 20 25 26 35 36 19 37 20 38 39 40 27 41 42 28 43 44 29 45 46 30 47 48 31 34 32 49 50 51 52 53 54 55 56 57 58 59 60 61 33 62 33 63 64 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 5.545 5.7979 7.9908 8.2915 9.328 2.2678 5.7979 6.6639 4.9319 6.6639 4.9319 8.4639 3.1319 5.7979 7.5579 4.0379 7.5579 4.0379 8.4639 3.1319 10.196 9.3242 1.3998 2.2716 6.6639 4.9319 11.0601 10.1883 0.5357 1.4075 6.6639 4.9319 5.7979 7.6487 7.5507 4.0451 7.5507 4.0451 8.9997 2.5961 10.5963 9.7993 8.714 9.1099 1.7965 0.9995 2.4859 2.8818 4.3949 10.748 11.5958 11.3721 9.8762 10.724 10.5003 0.2237 0 0.8478 1.0955 0.8718 1.7196 7.2009 4.3949 5.7979 7.5922 0 4.5921 9.2055 7.4997 4.568 4.568 6.5921 6.0921 6.0921 5.0921 5.0921 5.0713 5.0713 7.5921 4.5575 4.5575 6.6268 6.6268 6.1129 6.1129 5.0646 3.568 5.0646 3.568 8.0921 8.0921 4.5613 3.0646 4.5613 3.0646 9.0921 9.0921 9.5921 8.2658 3.9375 3.9375 7.2467 7.2467 6.425 6.425 5.538 5.5411 3.678 2.9862 5.5411 5.538 2.9862 3.678 7.7821 4.0256 4.2492 5.097 2.5289 2.7526 3.6004 5.097 4.2492 4.0256 3.6004 2.7526 2.5289 9.4021 9.4021 10.2121 9.6804 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 9 9 10 11 12 12 13 13 14 14 17 18 25 26 31 32 10 11 8 9 17 11 18 15 16 15 19 16 20 25 26 19 20 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 811 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000040000000000000000000000000000000000306081000000000000814000001E00000800000C0CC1980432CE83000600A80324F24C008208002522000888011E6CD80C2632C4B59B867928E6C019C8F98798D8F38E88000002001800001000000400300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [9-(2-carboxyphenyl)-6-(diethylamino)-3-xanthenylidene]-diethylammonium;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PYWVYCXTNDRMGF-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.2023205 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H31ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.2023205 34 0 0 0 0 0 0 0 2 -1