67645931 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 8 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 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 15 16 7 9 37 8 10 38 9 11 25 26 10 12 27 28 8 15 16 29 30 31 32 17 33 34 18 35 36 14 15 19 16 20 21 39 40 22 41 42 23 43 24 44 45 46 47 48 49 50 24 51 52 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 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 46 47 48 49 50 51 52 5.4641 5.4641 3.732 3.732 2.866 2.866 4.5981 4.5981 3.732 3.732 2.866 2.866 6.3301 6.3301 5.4641 5.4641 2 2 7.2241 7.2241 2 2 8.1301 8.1301 2.654 2.2554 2.2554 2.654 3.9441 4.3426 4.3426 3.9441 3.0781 3.4766 3.4766 3.0781 3.1951 3.1951 1.788 1.3894 1.3894 1.788 7.2169 7.2169 1.38 2 2.62 2.62 2 1.38 8.6659 8.6659 -2 2 -1 1 -2.5 2.5 -0.5 0.5 -2 2 -3.5 3.5 -0.5 0.5 -1 1 -4 4 -1.0347 1.0347 -5 5 -0.5208 0.5208 -1.9174 -2.6077 2.6077 1.9174 -2.5826 -1.8923 1.8923 2.5826 -4.0826 -3.3923 3.3923 4.0826 -0.69 0.69 -3.4174 -4.1077 4.1077 3.4174 -1.6546 1.6546 -5 -5.62 -5 5 5.62 5 -0.8329 0.8329 8 8 8 8 8 8 13 13 14 19 20 23 14 19 20 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320082C000008802A45240000200002400000888818800C80820328095318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(pentylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(pentylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(pentylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(pentylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(pentylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-bis(amylamino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H28N2O2/c1-3-5-9-13-21-17-18(22-14-10-6-4-2)20(24)16-12-8-7-11-15(16)19(17)23/h7-8,11-12,21-22H,3-6,9-10,13-14H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TYPREVQRIMZUQN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.215078140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.215078140 24 0 0 0 0 0 0 0 1 -1