70484652 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 53 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 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 3 1 2 3 3 3 4 4 4 5 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 8 6 8 12 27 28 51 6 7 9 10 8 11 15 16 13 31 17 18 14 32 14 19 33 20 34 21 35 22 36 23 37 26 38 24 39 24 40 25 41 25 42 43 44 45 46 29 47 48 30 49 50 52 53 54 55 56 57 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 0 7.756 6.4991 7.0735 7.4454 6.4991 8.029 7.4454 7.756 5.6331 9.029 5.6331 4.7671 4.7671 8.7345 7.0882 9.529 9.529 3.901 9.0452 7.3988 10.529 10.529 8.3773 11.029 3.035 7.9396 6.2075 8.8056 5.3415 5.6331 5.6331 4.2301 9.1486 6.4815 9.219 9.219 3.901 9.6518 6.9848 10.839 10.839 8.5699 11.649 2.4981 3.035 8.3381 7.541 6.606 5.809 7.0735 8.4956 9.3425 9.1156 5.0315 4.8045 5.6515 4.5473 0 1.2552 8.6193 2.56 2.2553 1.7552 0.9505 3.5105 2.7553 1.7552 0.7553 2.2553 1.2552 3.7167 4.2548 0.8892 2.6213 2.7553 4.6672 5.2053 0.8892 2.6213 5.4116 1.7552 2.2553 9.1193 9.1193 8.6193 8.6193 3.3752 0.1353 0.9453 3.2553 4.127 0.3523 3.1582 3.3752 4.7951 5.6668 0.3523 3.1582 6.0009 1.7552 2.5652 1.6353 9.5943 9.5943 9.5943 9.5943 7.9993 8.0824 8.3093 9.1563 9.1563 8.3093 8.0824 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 9 9 10 11 11 12 13 15 16 17 18 20 21 22 23 6 12 10 15 16 13 17 18 14 14 20 21 22 23 24 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000002000000000000000000000001000000003C608000000000004001D000001E00100000000C08C19E043E8093CC1000A8033577540082802031022008D8A13864D8082072C09591842008609600C8C9071888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,2-diphenyl-7-vinyl-indolizin-4-ium-3-one;N-ethylethanamine;iodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethenyl-1,2-diphenyl-3-indolizin-4-iumone;N-ethylethanamine;iodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethenyl-1,2-diphenylindolizin-4-ium-3-one;<I>N</I>-ethylethanamine;iodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethenyl-1,2-diphenylindolizin-4-ium-3-one;N-ethylethanamine;iodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethenyl-1,2-diphenyl-indolizin-4-ium-3-one;N-ethylethanamine;iodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethylamine;1,2-diphenyl-7-vinyl-indolizin-4-ium-3-one;iodide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H16NO.C4H11N.HI/c1-2-16-13-14-23-19(15-16)20(17-9-5-3-6-10-17)21(22(23)24)18-11-7-4-8-12-18;1-3-5-4-2;/h2-15H,1H2;5H,3-4H2,1-2H3;1H/q+1;;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RYENTOIABLFRIA-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.11681 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H27IN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNCC.C=CC1=CC2=[N+](C=C1)C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4.[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNCC.C=CC1=CC2=[N+](C=C1)C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4.[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 33 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.11681 30 0 0 0 0 0 0 0 3 -1