52385464 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 7 7 7 7 7 7 7 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 4 -1 1 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 16 16 16 18 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 8 10 29 30 13 17 14 17 6 15 7 15 7 9 27 28 11 31 32 12 33 34 15 35 36 13 14 37 38 17 20 21 19 20 23 22 24 39 22 40 41 25 42 26 43 26 44 45 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 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 7.0468 10.5109 9.6448 3.4782 2.6691 2.5 2 6.1808 5.3147 7.9128 4.4487 8.7788 9.6448 8.7788 3.5827 11.3769 10.5109 13.109 13.109 12.2429 11.3769 12.2429 14.0029 14.0029 14.909 14.909 6.5793 5.7822 6.7368 7.3568 4.9162 5.7133 7.5143 8.3113 4.8472 4.0502 9.6448 8.2419 12.2429 10.84 12.2429 13.9957 13.9957 15.4447 15.4447 -0.9161 -0.9161 0.5839 -1.9106 -0.5094 -2.1186 -1.2525 -0.4161 -0.9161 -1.4161 -0.4161 -0.9161 -1.4161 0.0839 -0.9161 0.5839 0.0839 0.5839 1.5839 0.0839 1.5839 2.0839 0.0492 2.1186 0.5631 1.6047 0.0588 0.0588 -1.453 -0.3792 -1.3911 -1.3911 -1.8911 -1.8911 0.0588 0.0588 -2.0361 0.3939 -0.5361 1.8939 2.7039 -0.5707 2.7385 0.251 1.9168 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 12 12 16 16 18 18 18 19 19 21 23 24 25 13 17 14 17 6 15 7 15 7 13 14 20 21 19 20 23 22 24 22 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000001600000003C6080000000000000C1F400001C00180000000C00C11B043D90D6C81000A2023267640082802B3100A01DD8A03844988828A2C0D951842408689002C888271080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-naphthyl)pyrimidin-5-yl]methyl-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-naphthalenyl)-5-pyrimidinyl]methyl-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-naphthalen-2-ylpyrimidin-5-yl)methyl-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-naphthalen-2-ylpyrimidin-5-yl)methyl-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-naphthalen-2-ylpyrimidin-5-yl)methyl-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-naphthyl)pyrimidin-5-yl]methyl-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N7/c1-2-5-16-10-17(8-7-15(16)4-1)19-21-12-14(13-22-19)11-20-9-3-6-18-23-25-26-24-18/h1-2,4-5,7-8,10,12-13,20H,3,6,9,11H2/q-1/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLWIZZOGTCCWAU-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.17019364 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C=C(C=CC2=C1)C3=NC=C(C=N3)C[NH2+]CCCC4=NN=N[N-]4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C=C(C=CC2=C1)C3=NC=C(C=N3)C[NH2+]CCCC4=NN=N[N-]4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.17019364 26 0 0 0 0 0 0 0 1 -1