22218600 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 53 17 17 8 7 7 7 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 5 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 14 16 16 17 17 17 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 24 25 15 8 10 11 12 13 15 44 18 23 51 9 29 30 13 31 32 33 34 35 36 37 38 39 40 41 42 43 15 16 17 45 18 19 46 47 48 20 21 49 22 50 22 52 53 24 25 26 27 28 54 28 55 56 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 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 14 15 16 17 45 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 5.4831 8.3312 10.0632 5.7331 1.403 4.8671 8.3312 2.269 3.135 0.5369 0.903 1.903 4.001 6.5991 5.7331 7.4651 6.5991 8.3312 7.4651 9.1972 8.3312 9.1972 9.1972 9.1972 10.0632 10.0632 10.9292 10.9292 1.8705 2.6675 3.5335 2.7365 0.8469 0 0.2269 0.366 0.593 1.4399 2.4399 2.213 1.366 3.6025 4.3996 4.8671 6.0622 7.2191 6.5991 5.9791 6.9282 9.7341 7.7942 8.3312 9.7341 10.0632 11.4662 11.4662 0 8.12 5.12 3.62 5.12 5.12 6.12 4.62 5.12 5.62 4.254 5.986 4.62 5.12 4.62 4.62 6.12 5.12 3.62 4.62 3.12 3.62 6.62 7.62 6.12 8.12 6.62 7.62 4.145 4.145 5.595 5.595 6.1569 5.93 5.0831 4.564 3.717 3.944 5.676 6.523 6.296 4.145 4.145 5.74 5.43 6.12 6.74 6.12 3.31 4.93 6.43 2.5 3.31 8.74 6.31 7.93 3 8 8 8 8 8 8 8 8 8 8 8 8 14 16 16 18 19 20 21 23 23 24 25 26 27 17 18 19 20 21 22 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000060200000000000000000000000000000000306000000000000000014000001E02100000000D0AC1982432C083C00000880225525000820000210700088881086688082072C1D791C42008609600C8C8071C88C08E80000000008200100000000001040020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethyl-ammonium;iodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-(2,6-dichloroanilino)phenyl]-1-oxopropyl]amino]propyl-trimethylammonium;iodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;iodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethylazanium;iodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]propanoylamino]propyl-trimethyl-azanium;iodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[2-(2,6-dichloroanilino)phenyl]propanoylamino]propyl-trimethyl-ammonium;iodide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H27Cl2N3O.HI/c1-15(21(27)24-13-8-14-26(2,3)4)16-9-5-6-12-19(16)25-20-17(22)10-7-11-18(20)23;/h5-7,9-12,15,25H,8,13-14H2,1-4H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JKEBMAGXVDRAPC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.06542 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H28Cl2IN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 536.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NCCC[N+](C)(C)C.[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NCCC[N+](C)(C)C.[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.06542 28 1 0 1 0 0 0 0 2 -1