10756719 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 8 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 17 17 18 18 18 19 19 20 20 21 21 22 14 16 7 9 29 8 10 32 17 44 45 7 8 23 24 25 26 27 28 11 14 12 30 31 16 18 17 33 34 14 15 19 16 20 35 36 37 38 39 21 40 22 41 22 42 43 2 2 1 1 1 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 2 1 2 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 11.1972 11.1972 9.4651 6.001 2.5369 7.7331 8.5991 6.8671 10.3312 5.135 10.3312 4.269 12.0632 11.1972 12.0632 11.1972 3.403 9.4651 12.9572 12.9572 13.8632 13.8632 7.3346 8.1316 8.9976 8.2006 7.2656 6.4685 9.4651 5.5335 4.7365 6.001 3.8705 4.6675 3.8015 3.0044 9.7751 8.9282 9.1551 12.95 12.95 14.399 14.399 2 2.5369 -2 2 -1 -1 -1 -1 -0.5 -0.5 -0.5 -0.5 0.5 -1 -0.5 -1 0.5 1 -0.5 1 -1.0347 1.0347 -0.5208 0.5208 -1.475 -1.475 -0.0251 -0.0251 -0.0251 -0.0251 -1.62 -0.0251 -0.0251 -1.62 -1.475 -1.475 -0.0251 -0.0251 1.5369 1.31 0.4631 -1.6546 1.6546 -0.8329 0.8329 -0.69 -1.62 8 8 8 8 8 8 13 13 15 19 20 21 15 19 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 445 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100000000C0CC19804320082C000008802A45240000200002400000888818800C808203280D5318421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]-3-methyl-naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]-3-methylnaphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]-3-methylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]-3-methylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-azanylpropylamino)propylamino]-3-methyl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(3-aminopropylamino)propylamino]-3-methyl-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H23N3O2/c1-12-15(20-11-5-10-19-9-4-8-18)17(22)14-7-3-2-6-13(14)16(12)21/h2-3,6-7,19-20H,4-5,8-11,18H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KSMIGZMIJYFJHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.17902698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H23N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCNCCCN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCNCCCN Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.17902698 22 0 0 0 0 0 0 0 1 -1