501 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 8 8 7 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 11 32 11 9 22 23 10 12 12 13 14 12 30 31 8 9 15 16 10 17 18 11 19 20 21 24 25 26 27 28 29 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 3 7 11 19 3 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 7.1962 6.3301 4.5981 3.732 2.866 4.5981 5.4641 4.5981 5.4641 4.5981 6.3301 3.732 2.866 2 5.6762 6.0747 4.386 3.9875 5.4641 4.8101 5.2087 4.0611 4.5981 2.246 2.866 3.486 2.31 1.4631 1.69 4.5981 5.135 7.7331 2 3.5 2.5 -1 -2.5 -2.5 1 0.5 2 -0.5 2.5 -2 -3.5 -2 0.4174 1.1077 1.0826 0.3923 2.62 -1.0826 -0.3923 2.19 3.12 -3.5 -4.12 -3.5 -1.4631 -1.69 -2.5369 -3.12 -2.19 2.31 3 9 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 215 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B000000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004030803400200280000902C000000010000000100818800008200120080000040000410000000009811000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[[amino(dimethylamino)methylene]amino]pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-5-[[azanyl(dimethylamino)methylidene]amino]pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[[amino(dimethylamino)methylene]amino]valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDGMGEXADBMOMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.14297583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H18N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C(=NCCCC(C(=O)O)N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C(=NCCCC(C(=O)O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.14297583 14 1 0 1 0 0 0 0 1 -1