24207752 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 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 6 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 25 25 26 28 28 28 12 13 27 28 27 46 47 20 39 40 21 41 42 9 10 11 12 14 13 15 16 19 17 18 22 29 23 30 24 27 20 31 21 32 25 33 22 23 34 35 26 36 26 37 38 43 44 45 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 0 6.6041 8.797 9.0978 6.6041 10.1343 3.074 6.6041 7.4702 5.7381 6.6041 7.4702 5.7381 8.3641 4.8442 7.4702 8.3641 4.8442 5.7381 9.2702 3.9381 9.2702 3.9381 7.4702 5.7381 6.6041 8.455 8.1542 8.3569 4.8513 8.3569 4.8513 5.2012 9.8059 3.4024 8.0071 5.2012 6.6041 10.6724 10.1319 2.5359 3.0764 8.6292 7.7557 7.6793 7.1411 6.0672 4.2688 0.6546 5.268 3.5622 8.5377 0.6305 0.6305 2.6546 2.1546 2.1546 3.6546 1.1546 1.1546 2.6893 2.6893 4.1546 0.62 0.62 4.1546 1.1338 1.1338 2.1754 2.1754 5.1546 5.1546 5.6546 4.3283 6.034 3.3092 3.3092 0 0 3.8446 2.4875 2.4875 5.4646 5.4646 6.2746 0.9384 0.0105 0.9384 0.0105 6.4325 6.5089 5.6355 8.8477 8.8477 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 10 10 11 11 12 13 14 15 16 17 18 19 20 21 24 25 12 13 9 10 14 13 15 16 19 17 18 22 23 24 20 21 25 22 23 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 670 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800040000000000000000000000000000000000306081000000000000814000001E00100800000C0C81980232CE80400400A80324F24800820800242200088801166CD80C263284B59B823920E6D01908E98798D8F18E88000002001800001000000400300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]ammonium;chloride;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-amino-9-(2-methoxycarbonylphenyl)-3-xanthenylidene]ammonium;chloride;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;chloride;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;chloride;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-azanyl-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium;chloride;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-amino-9-(2-carbomethoxyphenyl)xanthen-3-ylidene]ammonium;chloride;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H16N2O3.ClH.H2O/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;;/h2-11,22H,23H2,1H3;1H;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SEXIURXGNASJRB-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.1033348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H19ClN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.O.[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.O.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.1033348 28 0 0 0 0 0 0 0 3 -1