11508569 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 11 11 11 11 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 4 1 5 -1 7 -1 8 -1 11 -1 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 20 21 22 22 14 16 17 15 19 23 18 24 25 20 26 27 21 28 29 22 30 31 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 15 19 23 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 7.1962 2.866 2 7.1962 2.866 3.732 7.1962 6.3301 5.4641 7.1962 2.866 4.5981 5.4641 4.5981 4.5981 6.3301 5.4641 3.732 3.732 6.3301 6.3301 3.732 4.5981 4.8101 5.2087 6.9407 6.5422 5.252 4.8535 3.52 3.1215 -2.25 -3.75 0.75 3.75 0.25 1.75 -1.25 3.25 -1.25 1.75 -2.75 -2.75 0.75 0.25 -0.75 0.25 1.75 -1.25 0.75 -0.75 2.25 -2.25 0.87 -1.3326 -0.6423 0.1423 0.8326 2.3326 1.6423 -0.6674 -1.3577 3 14 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 314 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723C30000000000000000000000000000000000000000000000000000000000000001E00000000000828C18004000803000000080000900800000000000000000001880000020012008020040000040000900000AC26000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;2-[bis(carboxylatomethyl)amino]pentanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;2-[bis(carboxylatomethyl)amino]pentanedioate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;2-[bis(carboxylatomethyl)amino]pentanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;2-[bis(carboxylatomethyl)amino]pentanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]pentanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;2-[bis(carboxylatomethyl)amino]glutarate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO8.4Na/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16;;;;/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;/q;4*+1/p-4 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UZVUJVFQFNHRSY-UHFFFAOYSA-J Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.99189337 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H9NNa4O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)[O-])C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)[O-])C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 164 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.99189337 22 1 0 1 0 0 0 0 5 -1