52108552 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 8 7 7 7 7 7 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 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 26 27 27 27 14 27 7 8 11 9 10 12 11 13 36 11 17 13 23 24 9 28 29 10 30 31 32 33 34 35 14 16 15 18 17 20 19 37 21 22 38 22 39 25 40 26 41 42 43 44 45 46 47 48 26 49 50 51 52 53 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 9.8622 6.3981 8.1301 5.5321 4.666 4.666 6.3981 7.2641 7.2641 8.1301 5.5321 8.9962 4.666 9.8622 3.8 8.9962 3.8 10.7282 9.8622 2.9061 2.9061 10.7282 5.5321 3.8 2 2 10.7282 6.186 5.7875 6.8656 7.6626 7.6626 6.8656 8.3422 8.7407 6.069 8.4592 11.2651 9.8622 2.9132 2.9132 11.2651 5.2221 6.069 5.8421 3.49 3.2631 4.11 1.4643 1.4643 10.4182 11.2651 11.0382 0.25 0.25 1.25 -1.25 0.25 -2.75 1.25 -0.25 1.75 0.25 -0.25 1.75 -1.75 1.25 -1.25 2.75 -0.25 1.75 3.25 -1.7847 0.2847 2.75 -3.25 -3.25 -1.2708 -0.2292 -0.25 1.8326 1.1423 -0.7249 -0.7249 2.225 2.225 -0.3326 0.3577 -1.56 3.06 1.44 3.87 -2.4046 0.9046 3.06 -3.7869 -3.56 -2.7131 -2.7131 -3.56 -3.7869 -1.5829 0.0829 -0.7869 -0.56 0.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 12 12 13 14 15 15 16 17 18 19 20 21 25 11 13 11 17 14 16 15 18 17 20 19 21 22 22 25 26 26 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F7C99400A00326626400828829A122A00999203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazolin-3-ium-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)-1-piperazinyl]-N,N-dimethyl-4-quinazolin-3-iumamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)piperazin-1-yl]-<I>N</I>,<I>N</I>-dimethylquinazolin-3-ium-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethylquinazolin-3-ium-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazolin-3-ium-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(2-methoxyphenyl)piperazino]quinazolin-3-ium-4-yl]-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H25N5O/c1-24(2)20-16-8-4-5-9-17(16)22-21(23-20)26-14-12-25(13-15-26)18-10-6-7-11-19(18)27-3/h4-11H,12-15H2,1-3H3/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YTORXXMZXOHFFC-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.21373547 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H26N5O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=[NH+]C(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=[NH+]C(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.21373547 27 0 0 0 0 0 0 0 1 -1