16196305 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 17 8 8 8 8 8 8 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 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 6 -1 10 1 1 1 1 1 2 2 3 3 4 5 5 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 27 27 27 28 28 29 29 30 30 31 31 33 33 33 6 7 8 9 18 20 26 56 26 32 33 13 15 42 12 13 34 35 14 36 37 38 39 17 40 41 16 19 18 21 26 43 44 23 20 45 24 22 46 25 27 25 47 28 29 48 49 50 51 30 52 31 53 32 54 32 55 57 58 59 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 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 48 49 50 51 52 53 54 55 56 57 58 59 11.8943 4.0659 7.53 5.7979 8.396 11.0282 12.7603 11.3943 12.3943 4.0659 4.9319 5.7979 4.9319 5.7979 4.0659 3.1998 6.6639 3.1998 4.9319 4.9319 2.3059 1.3998 2.3059 5.7979 1.3998 6.6639 0.5357 5.7979 6.6639 6.6639 7.53 7.53 8.396 4.7198 4.3213 6.01 6.4085 5.1439 5.5425 5.5859 5.1873 3.5289 6.876 7.2745 5.4688 2.3131 2.3131 0.8641 0.8478 0 0.2237 5.261 6.6639 6.6639 8.0669 7.53 7.776 8.396 9.016 5.87 3.12 11.12 11.12 1.62 5.37 6.37 6.736 5.004 6.12 7.62 8.12 6.62 9.12 5.12 4.62 9.62 3.62 4.62 3.62 5.1547 4.6408 3.0853 3.12 3.5992 10.62 5.1442 2.12 3.62 1.62 3.12 2.12 0.62 8.2026 7.5123 7.5374 8.2277 6.0374 6.7277 9.7026 9.0123 6.43 9.0374 9.7277 4.93 5.7746 2.4654 3.2871 5.6799 5.4562 4.6084 1.81 4.24 1 3.43 11.74 0.62 0 0.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 15 15 16 16 18 19 21 22 23 24 24 28 29 30 31 18 20 16 19 18 21 23 20 22 25 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 673 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07A3C00040000000000000000000000000000000000306080000000000000814000001E00100800000C0CC19806320E82C00600A80320F20C000208002020000888813608980C26B284B11A827820A4D01108A80798E8EC0E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-carboxypentyl-[2-(4-methoxyphenyl)-6-methyl-chromen-4-ylidene]ammonium;perchlorate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-carboxypentyl-[2-(4-methoxyphenyl)-6-methyl-1-benzopyran-4-ylidene]ammonium;perchlorate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-carboxypentyl-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium;perchlorate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-carboxypentyl-[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]azanium;perchlorate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-methoxyphenyl)-6-methyl-chromen-4-ylidene]-(6-oxidanyl-6-oxidanylidene-hexyl)azanium;perchlorate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-carboxypentyl-[2-(4-methoxyphenyl)-6-methyl-chromen-4-ylidene]ammonium;perchlorate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25NO4.ClHO4/c1-16-7-12-21-19(14-16)20(24-13-5-3-4-6-23(25)26)15-22(28-21)17-8-10-18(27-2)11-9-17;2-1(3,4)5/h7-12,14-15H,3-6,13H2,1-2H3,(H,25,26);(H,2,3,4,5) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NRTQDZFIHBNRPT-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.1346945 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26ClNO8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)OC(=CC2=[NH+]CCCCCC(=O)O)C3=CC=C(C=C3)OC.[O-]Cl(=O)(=O)=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)OC(=CC2=[NH+]CCCCCC(=O)O)C3=CC=C(C=C3)OC.[O-]Cl(=O)(=O)=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 144 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 479.1346945 33 0 0 0 0 0 0 0 2 -1