28425 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 7 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 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 10 19 31 4 6 7 10 5 8 9 20 5 21 22 23 24 8 11 9 12 13 14 25 26 15 27 16 28 17 29 18 30 17 32 18 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 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 5.8616 5.4133 5.6721 4.4355 5.3015 6.8122 4.0406 7.0711 3.6986 5.1545 7.5373 3.3834 8.0729 2.6757 8.5455 2.3563 8.8151 2 5.6028 6.1278 4.1308 3.8926 5.8832 5.0383 4.5926 4.7989 7.37 3.6022 8.2264 2.4704 6.4605 8.9822 1.9596 9.4134 1.3898 5.0039 5.4423 6.2016 -1.5108 0.1622 1.1281 1.9768 2.4768 -0.3466 -0.4298 0.6193 0.5099 -0.8037 -1.0944 -1.238 0.9044 0.7065 -0.8326 -1.065 0.1735 -0.0862 -2.4768 1.5485 2.5167 1.6773 2.6913 3.0381 -0.5417 -1.3116 -1.6914 -1.8181 1.5051 1.2916 -1.3504 -1.2727 -1.5415 0.3363 0.0238 -2.3163 -3.0756 -2.6372 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 11 12 13 14 15 16 8 11 9 12 13 14 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 313 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A00000000000000000000000000000000000000003060C1830000000000C14000001C00100000000F00C11804320082C000008002204200000200002000000888800800880820228091118420002080000888071080C00F80000000001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-1-(1-tetracyclo[6.6.2.0<SUP>2,7</SUP>.0<SUP>9,14</SUP>]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GNRXCIONJWKSEA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.151749610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.151749610 19 0 0 0 0 0 0 0 1 -1