11057 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 17 7 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 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 -1 4 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 24 25 16 26 27 17 28 29 6 7 8 9 11 10 12 13 14 18 30 19 31 20 32 21 33 22 34 23 35 18 20 19 21 22 23 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 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 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 4.6171 1.403 8.3312 4.8671 4.8671 4.001 5.7331 4.8671 4.001 5.7331 3.135 6.5991 4.001 5.7331 2.269 7.4651 4.8671 3.135 6.5991 2.269 7.4651 4.001 5.7331 1.403 0.5369 9.1972 8.3312 4.001 5.7331 4.538 5.1962 3.135 6.5991 3.4641 6.27 3.135 6.5991 1.732 8.0021 3.4641 6.27 2.023 1.403 0.783 0.2269 0 0.8469 8.8872 9.7341 9.5072 8.9512 8.3312 7.7112 3.691 3.4641 4.311 5.4231 6.27 6.0431 0 9.5369 9.5369 3.5369 7.5369 8.0369 8.0369 6.5369 9.0369 9.0369 7.5369 7.5369 6.0369 6.0369 9.0369 9.0369 4.5369 9.5369 9.5369 8.0369 8.0369 5.0369 5.0369 10.5369 9.0369 9.0369 10.5369 3.0369 3.0369 9.3469 9.3469 6.9169 6.9169 6.3469 6.3469 10.1569 10.1569 7.7269 7.7269 4.7269 4.7269 10.5369 11.1569 10.5369 9.5739 8.7269 8.5 8.5 8.7269 9.5739 10.5369 11.1569 10.5369 3.5739 2.7269 2.5 2.5 2.7269 3.5739 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 10 11 12 15 15 16 16 9 11 10 12 18 19 20 21 18 20 19 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 542 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B0000040000000000000000000000000000000000306080000000000000014000001C00000000000C0881180432C083000000A00324624400820000210200088800186498082022C0919184200860800048C8071080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[bis[4-(dimethylamino)phenyl]methylidene]-1-cyclohexa-2,5-dienylidene]-dimethylammonium;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-azanium;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZXJXZNDDNMQXFV-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.2128257 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H30ClN3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.2128257 29 0 0 0 0 0 0 0 2 -1