20835957 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 16 16 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 1 1 1 1 1 1 1 1 5 -1 8 -1 29 1 30 1 1 1 1 1 2 2 2 2 3 4 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 23 23 24 25 5 6 7 21 8 9 10 24 26 27 28 26 27 28 20 34 35 15 28 36 37 38 17 18 19 20 23 22 26 25 27 21 22 31 24 32 25 33 1 2 2 1 1 2 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 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 5.5238 2.8718 8.1116 6.449 5.5238 6.5238 4.5238 2.0038 3.3685 2.3751 8.9944 7.2627 3.7918 8.1581 9.0338 5.5238 4.6578 6.3898 5.5399 4.6578 5.5238 6.3898 3.7478 3.7398 4.6418 7.2493 6.417 8.1384 2 6.3898 6.9268 3.2145 4.6442 3.2548 3.7918 7.6274 9.046 9.5646 2.5359 -2.0092 0.0475 -2.9679 3.5359 2.5359 2.5359 -2.5059 -2.8772 -1.1413 -1.4164 -1.4505 1.5359 -2.9332 -3.416 -0.4641 0.0359 0.0359 -1.5056 1.0359 1.5359 1.0359 -0.471 -1.5126 -2.0334 -0.4589 -1.9684 -1.9334 -3.5059 4.0359 1.3459 -0.1548 -2.6534 1.2259 2.1559 -3.2537 -4.0359 -3.0955 8 8 8 8 8 8 8 8 8 8 8 16 16 16 17 17 18 19 20 21 23 24 17 18 19 20 23 22 25 21 22 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 896 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371CC73BC006000000000000000000000000000000000003C6080000000000000F15000001E04180000000C0881D80031C1C3620002880225525070C2004024000206A81D0044C888203280959184210860852288C987188BC09E980002C0001201003000058000240200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 dilithium;6-amino-2-(hydrazinecarbonyl)-1,3-dioxo-benzo[de]isoquinoline-5,8-disulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 dilithium;6-amino-2-(hydrazinecarbonyl)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 dilithium;6-amino-2-(hydrazinecarbonyl)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 dilithium;6-amino-2-(hydrazinecarbonyl)-1,3-dioxobenzo[de]isoquinoline-5,8-disulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 dilithium;2-(aminocarbamoyl)-6-azanyl-1,3-bis(oxidanylidene)benzo[de]isoquinoline-5,8-disulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 dilithium;6-amino-2-carbazoyl-1,3-diketo-benzo[de]isoquinoline-5,8-disulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H10N4O9S2.2Li/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15;;/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DLBFLQKQABVKGT-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.00527706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H8Li2N4O9S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [Li+].[Li+].C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)C(=O)NN)S(=O)(=O)[O-])N)S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [Li+].[Li+].C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)C(=O)NN)S(=O)(=O)[O-])N)S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 250 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.00527706 30 0 0 0 0 0 0 0 3 -1