4126834 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 17 8 7 7 7 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 3 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 18 17 22 6 7 10 23 5 8 9 14 34 9 24 25 8 26 27 28 29 30 31 11 32 33 12 13 15 35 16 36 17 19 18 37 18 38 20 39 40 21 41 22 42 43 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 1 1 2 1 1 2 2 1 1 1 2 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 2 6.557 6.5 6.5 6.5 5.634 7.366 7.366 5.634 6 5 4.5 4.5 7.366 3.5 3.5 7.366 3 8.232 8.175 7.866 6.866 6.81 5.0234 5.4219 7.5781 7.9766 7.9766 7.5781 5.4219 5.0234 5.8923 6.5826 5.9631 4.81 4.81 3.19 3.19 8.232 8.769 8.7647 8.2304 6.5016 -3.0194 2.9344 -2.1534 -0.1534 0.8466 -1.6534 -1.6534 -0.6534 -0.6534 -3.0194 -3.0194 -2.1534 -3.8854 1.3466 -2.1534 -3.8854 2.3466 -3.0194 0.8466 2.9344 3.8854 3.8854 -2.6903 -1.5457 -2.236 -2.236 -1.5457 -0.7611 -0.0708 -0.0708 -0.7611 -3.63 -3.2315 1.1566 -1.6165 -4.4224 -1.6165 -4.4224 0.2266 1.1566 2.7428 4.387 4.387 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 12 13 15 16 17 20 21 17 22 12 13 15 16 18 18 20 21 22 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B20000400000000000000000000000001200000003C400000000000000001C000001E02180000000C0EE19826300483E204408802AC52C00082080024270018A8818E0EC80E663285B71B973928E4D01188A9879891000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(4-chlorophenyl)methyl]-N-[1-(2-furyl)vinyl]piperazin-4-ium-1-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(4-chlorophenyl)methyl]-N-[1-(2-furanyl)ethenyl]-1-piperazin-4-iumamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(4-chlorophenyl)methyl]-N-[1-(furan-2-yl)ethenyl]piperazin-4-ium-1-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [4-(4-chlorobenzyl)piperazin-4-ium-1-yl]-[1-(2-furyl)vinyl]amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H20ClN3O/c1-14(17-3-2-12-22-17)19-21-10-8-20(9-11-21)13-15-4-6-16(18)7-5-15/h2-7,12,19H,1,8-11,13H2/p+1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ATZSNGPBBZJUNL-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 318.137315 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H21ClN3O+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 318.82114 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C=C(C1=CC=CO1)NN2CC[NH+](CC2)CC3=CC=C(C=C3)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C=C(C1=CC=CO1)NN2CC[NH+](CC2)CC3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 32.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 318.137315 22 0 0 0 0 0 0 0 1 1