70549783 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 13 14 6 7 29 8 10 31 6 9 23 24 25 26 8 13 14 15 27 28 16 17 30 12 13 18 14 19 20 32 33 34 35 36 37 38 39 21 40 22 41 42 43 44 22 45 46 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 5.4641 5.4641 3.732 3.732 2.866 3.732 4.5981 4.5981 2.866 3.732 6.3301 6.3301 5.4641 5.4641 2 2.866 4.5981 7.2241 7.2241 2 8.1301 8.1301 2.2554 2.654 4.3426 3.9441 3.4766 3.0781 3.1951 4.269 3.1951 1.3894 1.788 2.556 2.3291 3.176 4.2881 5.135 4.9081 7.2169 7.2169 2.62 2 1.38 8.6659 8.6659 0.75 -3.25 -0.25 -2.25 1.25 0.75 -0.75 -1.75 2.25 -3.25 -0.75 -1.75 -0.25 -2.25 2.75 -3.75 -3.75 -0.2153 -2.2847 3.75 -0.7292 -1.7708 1.3577 0.6674 0.6423 1.3326 2.1423 2.8326 -0.56 -2.94 -1.94 2.8577 2.1674 -3.2131 -4.06 -4.2869 -4.2869 -4.06 -3.2131 0.4046 -2.9046 3.75 4.37 3.75 -0.4171 -2.0829 8 8 8 8 8 8 11 11 12 18 19 21 12 18 19 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 454 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C2CC19804320082C000008802A45240000200002400000888818800C80820328095318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(isopropylamino)-3-(pentylamino)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(pentylamino)-3-(propan-2-ylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(pentylamino)-3-(propan-2-ylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(pentylamino)-3-(propan-2-ylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(pentylamino)-3-(propan-2-ylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(amylamino)-3-(isopropylamino)-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H24N2O2/c1-4-5-8-11-19-15-16(20-12(2)3)18(22)14-10-7-6-9-13(14)17(15)21/h6-7,9-10,12,19-20H,4-5,8,11H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BABOPIYRCPMFSB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.183778013 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H24N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC1=C(C(=O)C2=CC=CC=C2C1=O)NC(C)C 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 2021.05.07 300.183778013 22 0 0 0 0 0 0 0 1 -1