69693741 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 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 2 7 10 3 5 4 9 6 12 8 13 7 14 22 11 15 19 23 24 11 25 26 16 27 18 28 17 29 20 30 17 31 32 20 33 21 34 35 36 37 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 2.918 3.7841 4.6501 4.6501 3.8001 3.7841 2.918 2.9021 5.5161 2.008 2 5.5601 4.752 3.768 2.8937 5.5681 4.666 4.7688 6.3821 3.8334 7.2482 2.3811 5.1176 5.9146 1.4747 1.4619 6.0934 5.2829 3.2275 2.3556 6.1062 4.6636 5.3093 6.3821 3.8357 7.2482 7.7851 0.3137 -0.1863 0.3137 1.3137 -1.2278 1.8137 1.3137 -1.7555 -0.1863 -0.1931 -1.2347 1.8206 -1.7484 2.8552 -2.8405 2.8622 3.383 -2.8333 0.3137 -3.383 -0.1863 1.6237 -0.6612 -0.6612 0.1231 -1.5426 1.5044 -1.4281 3.159 -3.1484 3.1701 4.003 -3.137 0.9337 -4.003 -0.8063 0.1237 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 1 2 2 3 4 4 5 5 6 6 8 8 10 12 13 14 15 16 18 2 7 10 3 5 4 6 12 8 13 7 14 11 15 11 16 18 17 20 17 20 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 376 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A00000000000000000000000000000000000000003C7881000000000000B1FE00001C00000000000C08C11E043CC0F30C1800A0033467440082802031022008D8203864980820E2C09191842008608000C8C8071080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 13-allylisoquinolino[2,1-b]isoquinolin-7-ium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 13-prop-2-enylisoquinolino[2,1-b]isoquinolin-7-ium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 13-prop-2-enylisoquinolino[2,1-b]isoquinolin-7-ium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 13-prop-2-enylisoquinolino[2,1-b]isoquinolin-7-ium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 13-prop-2-enylisoquinolino[2,1-b]isoquinolin-7-ium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 13-allylisoquinolin[2,1-b]isoquinolin-7-ium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H16N/c1-2-7-19-17-10-5-4-9-16(17)14-21-13-12-15-8-3-6-11-18(15)20(19)21/h2-6,8-14H,1,7H2/q+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QQUSKCDAWFGZGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.128274515 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H16N+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C2C3=CC=CC=C3C=C[N+]2=CC4=CC=CC=C41 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C2C3=CC=CC=C3C=C[N+]2=CC4=CC=CC=C41 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 4.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.128274515 21 0 0 0 0 0 0 0 1 -1