5154 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 19 19 20 22 22 22 23 24 24 25 25 13 24 18 24 20 25 21 25 6 12 22 7 9 8 14 10 17 11 16 12 13 15 19 26 18 15 27 28 20 29 23 30 23 21 31 21 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 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 4.5732 3.1278 5.574 4.0684 4.6501 3.7841 2.918 2.918 3.8001 3.7841 2.9021 4.6501 3.8001 2.008 2 4.752 2.008 2.9021 2.8937 4.7688 3.8334 5.5161 2 4.1585 5.142 5.187 1.4747 1.4619 5.2829 1.4747 2.3556 5.2061 6.053 5.8261 1.4619 4.7495 4.0344 5.018 5.7331 3.5673 4.4167 -3.5278 -4.4125 0.3368 -0.1632 0.3368 1.3368 -1.2047 1.8368 -1.7324 1.3368 2.8783 -0.17 -1.2116 -1.7253 1.8437 3.4061 -2.8174 -2.8102 -3.3599 -0.1632 2.8853 4.5161 -4.5161 1.6468 0.1462 -1.5195 -1.405 1.5275 -3.1253 -0.7001 -0.4732 0.3738 3.1932 4.7033 5.1235 -5.1235 -4.7033 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 16 17 18 19 20 6 12 7 9 8 14 10 17 11 16 12 13 15 19 18 15 20 23 23 21 21 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A38000000000000000000000000000001224000003C60C1000000000048F1FC00001E00000000000C0CC19E073ECEF30C1400A0033467440082882031202008D8202ECC981D26E2C4B19BA4302A66C019CEE807B0D0F30EE0000340001A4000C000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>14,22</SUP>.0<SUP>17,21</SUP>]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 INVGWHRKADIJHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.09228293 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H14NO4+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.09228293 25 0 0 0 0 0 0 0 1 -1