50108 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 16 16 11 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 3 1 4 -1 7 -1 11 1 1 1 1 1 2 2 2 2 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 32 33 33 34 35 35 35 36 36 36 37 37 37 38 38 38 4 5 6 18 7 8 9 32 16 28 29 17 30 31 13 14 15 18 23 19 20 21 22 24 25 26 27 33 24 39 25 40 26 41 27 42 32 43 44 45 46 47 35 48 49 36 50 51 37 52 53 38 54 55 34 34 56 57 58 59 60 61 62 63 64 65 66 67 68 69 1 2 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 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 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 4.3479 7.9308 3.2345 4.1742 3.3631 4.5216 8.7968 7.4308 8.4308 9.6628 3.6276 6.1988 6.1988 7.0648 5.556 8.7968 4.2704 5.3327 7.9308 7.0648 4.5712 5.898 7.0648 8.7968 7.9308 3.9284 5.2552 9.6628 10.5289 3.9696 2.6428 7.0648 5.3327 6.1988 10.5289 11.3949 3.3268 2 7.9308 6.5278 4.3591 6.5086 7.6017 9.3338 7.9308 3.3178 5.4672 9.4508 9.0523 10.1303 10.9274 4.5066 4.3681 2.1059 2.8548 4.7958 6.1988 10.8389 11.0658 10.2189 11.7049 11.9318 11.0849 3.8018 2.9283 2.8519 2.475 1.6015 1.525 -1.7783 -3.4519 -3.105 -2.763 -1.6046 -0.7935 -3.9519 -4.318 -2.5859 1.5481 2.6122 -0.4519 -1.4519 0.0481 0.3141 1.0481 1.8462 -1.9519 -0.4519 1.0481 0.1405 1.2538 -1.9519 0.0481 1.5481 0.9065 2.0198 2.5481 1.0481 3.5519 2.4386 -2.9519 -2.9519 -3.4519 3.0481 1.5481 4.318 3.2046 -1.0719 1.3581 -0.4421 1.3614 -1.6419 -0.2619 2.1681 0.7988 2.6024 3.1307 2.4404 0.5731 0.5731 3.2419 4.0269 2.1286 1.856 -3.2619 -4.0719 2.5111 3.3581 3.585 1.0111 1.8581 2.085 4.7165 4.7929 3.9194 3.6032 3.6796 2.8061 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 16 16 18 19 20 23 32 33 18 23 19 20 24 25 33 24 25 32 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3820600000000000000000000000000000000000306080000000000000014000001C04000000000C08C1580432C183000002A00324624470C20040210200088818186498082022C09191842008608000C8C8071080C00E08080080000400001010010000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[4-(diethylamino)phenyl]-(4-diethyliminiocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[4-(diethylamino)phenyl]-(4-diethyliminio-1-cyclohexa-2,5-dienylidene)methyl]benzene-1,4-disulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[[4-(diethylamino)phenyl]-(4-diethyliminiocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-19-24(36(30,31)32)17-18-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NLUFDZBOHMOBOE-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 566.15212334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H31N2NaO6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 566.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 566.15212334 38 0 0 0 0 0 0 0 2 -1