16760016 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 8 7 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 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 23 19 4 7 10 15 11 16 37 5 8 24 6 11 12 7 25 26 27 28 9 29 30 13 14 31 13 32 33 14 16 17 18 19 34 35 36 20 21 38 23 39 40 22 41 22 42 43 44 45 46 2 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 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 4 10 7 15 2 1 4 2 5 8 24 1 1 5 4 11 6 12 2 1 9 8 13 14 31 1 1 13 9 10 18 23 39 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 7.6789 3.3369 4.9022 4.262 4.262 3.3369 2.7652 5.1045 5.9469 4.1101 5.1045 3.5392 5.3422 5.9469 2.582 3.9348 2.5718 5.8422 6.8129 3.363 2 2.3956 6.8422 3.7928 3.5891 2.8 2.3044 2.3044 4.7059 5.503 6.768 3.5767 4.2739 2.1754 2.1139 2.9886 5.2666 2.3196 5.5322 6.8129 3.6152 1.3834 2.0312 6.8422 7.4622 6.8422 0.5488 -0.7245 1.9866 -0.4239 0.5488 0.8494 0.0624 -0.9103 -0.4239 -1.4723 1.0352 1.1997 -1.4723 0.5488 -1.3803 2.0883 1.098 -2.3384 1.0488 2.8753 1.885 2.7736 -2.3384 -1.1327 1.4158 1.1594 0.4773 -0.3524 -1.3853 -1.3853 -0.6437 -1.7883 -2.0703 -0.9122 -1.7869 -1.8484 2.4882 0.5316 -2.8753 1.6688 3.4417 1.8202 3.2752 -2.9583 -2.3384 -1.7184 6 6 5 5 8 8 8 8 8 8 2 4 5 9 12 12 16 17 20 21 15 24 12 31 16 17 20 21 22 22 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 636 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000000000000000000000000000000162C000003C4080000000000058010000001E00100000000F28E1980632C083C0000088022C52C0008200002102000888010864C8082032C0D191842008609000C8C9471889C09F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,11<I>S</I>,12<I>E</I>,14<I>R</I>,17<I>R</I>)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>14,17</SUP>]octadeca-2,4,6,9-tetraene-10-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3-/t14-,18+,20+,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZEMNDQUOMWGCAZ-GHWIUQFXSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.181038361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N2O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=C1C[N+]2(CCC34C2CC1C(=C3NC5=CC=CC=C45)C=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C\1/C[N@+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.181038361 23 4 4 0 1 1 0 0 1 -1