C135H176Br7F9K3N9O31S — CID 161198320
tripotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethyl]heptan-4-ol;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;2-bromoethanol;3-bromophenol;2-(3-bromophenoxy)ethanamine;2-(3-bromophenoxy)ethanol;2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;2-(3-bromophenoxy)ethyl methanesulfonate;N-[2-(3-bromophenoxy)ethyl]-2,2,2-trifluoroacetamide;diazene;ethanol;N-[2-[3-(3-ethyl-3-hydroxyhex-1-ynyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;ethyl 2,2,2-trifluoroacetate;4-ethynylheptan-4-ol;hydride;isoindol-2-ide-1,3-dione;molecular hydrogen;oxido formate;hydrate (PubChem CID 161198320) has the molecular formula C135H176Br7F9K3N9O31S and a molecular weight of 3300.60 g/mol. Its IUPAC name is tripotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethyl]heptan-4-ol;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;2-bromoethanol;3-bromophenol;2-(3-bromophenoxy)ethanamine;2-(3-bromophenoxy)ethanol;2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;2-(3-bromophenoxy)ethyl methanesulfonate;N-[2-(3-bromophenoxy)ethyl]-2,2,2-trifluoroacetamide;diazene;ethanol;N-[2-[3-(3-ethyl-3-hydroxyhex-1-ynyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;ethyl 2,2,2-trifluoroacetate;4-ethynylheptan-4-ol;hydride;isoindol-2-ide-1,3-dione;molecular hydrogen;oxido formate;hydrate.
| Compound Name | tripotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethyl]heptan-4-ol;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;2-bromoethanol;3-bromophenol;2-(3-bromophenoxy)ethanamine;2-(3-bromophenoxy)ethanol;2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;2-(3-bromophenoxy)ethyl methanesulfonate;N-[2-(3-bromophenoxy)ethyl]-2,2,2-trifluoroacetamide;diazene;ethanol;N-[2-[3-(3-ethyl-3-hydroxyhex-1-ynyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;ethyl 2,2,2-trifluoroacetate;4-ethynylheptan-4-ol;hydride;isoindol-2-ide-1,3-dione;molecular hydrogen;oxido formate;hydrate |
|---|---|
| PubChem CID | 161198320 |
| Molecular Formula | C135H176Br7F9K3N9O31S |
| Molecular Weight | 3300.60 g/mol |
| Exact Mass | 3291.52 |
| IUPAC Name | tripotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethyl]heptan-4-ol;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;2-bromoethanol;3-bromophenol;2-(3-bromophenoxy)ethanamine;2-(3-bromophenoxy)ethanol;2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;2-(3-bromophenoxy)ethyl methanesulfonate;N-[2-(3-bromophenoxy)ethyl]-2,2,2-trifluoroacetamide;diazene;ethanol;N-[2-[3-(3-ethyl-3-hydroxyhex-1-ynyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;ethyl 2,2,2-trifluoroacetate;4-ethynylheptan-4-ol;hydride;isoindol-2-ide-1,3-dione;molecular hydrogen;oxido formate;hydrate |
| SMILES | C#CC(O)(CCC)CCC.CCCC(O)(C#Cc1cccc(OCCN)c1)CCC.CCCC(O)(C#Cc1cccc(OCCNC(=O)C(F)(F)F)c1)CC.CCCC(O)(CCC)CCc1cccc(OCCN)c1.CCO.CCOC(=O)C(F)(F)F.CS(=O)(=O)OCCOc1cccc(Br)c1.NCCOc1cccc(Br)c1.O.O=C(NCCOc1cccc(Br)c1)C(F)(F)F.O=C1[N-]C(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CCOc1cccc(Br)c1.O=CO[O-].OCCBr.OCCOc1cccc(Br)c1.Oc1cccc(Br)c1.[H-].[H]/N=N/[H].[H][H].[K+].[K+].[K+] |
| InChI | InChI=1S/C18H22F3NO3.C17H29NO2.C17H25NO2.C16H12BrNO3.C10H9BrF3NO2.C9H11BrO4S.C9H16O.C8H10BrNO.C8H9BrO2.C8H5NO2.C6H5BrO.C4H5F3O2.C2H5BrO.C2H6O.CH2O3.3K.H2N2.H2O.H2.H/c1-3-9-17(24,4-2)10-8-14-6-5-7-15(13-14)25-12-11-22-16(23)18(19,20)21;2*1-3-9-17(19,10-4-2)11-8-15-6-5-7-16(14-15)20-13-12-18;17-11-4-3-5-12(10-11)21-9-8-18-15(19)13-6-1-2-7-14(13)16(18)20;11-7-2-1-3-8(6-7)17-5-4-15-9(16)10(12,13)14;1-15(11,12)14-6-5-13-9-4-2-3-8(10)7-9;1-4-7-9(10,6-3)8-5-2;2*9-7-2-1-3-8(6-7)11-5-4-10;10-7-5-3-1-2-4-6(5)8(11)9-7;7-5-2-1-3-6(8)4-5;1-2-9-3(8)4(5,6)7;3-1-2-4;1-2-3;2-1-4-3;;;;1-2;;;/h5-7,13,24H,3-4,9,11-12H2,1-2H3,(H,22,23);5-7,14,19H,3-4,8-13,18H2,1-2H3;5-7,14,19H,3-4,9-10,12-13,18H2,1-2H3;1-7,10H,8-9H2;1-3,6H,4-5H2,(H,15,16);2-4,7H,5-6H2,1H3;3,10H,4-5,7-8H2,1-2H3;1-3,6H,4-5,10H2;1-3,6,10H,4-5H2;1-4H,(H,9,10,11);1-4,8H;2H2,1H3;4H,1-2H2;3H,2H2,1H3;1,3H;;;;1-2H;1H2;1H;/q;;;;;;;;;;;;;;;3*+1;;;;-1/p-2/b;;;;;;;;;;;;;;;;;;2-1+;;; |
| InChIKey | APUYXBBZVXORFJ-GWUVHZQMSA-L |
| XLogP | 16.59 |
| TPSA | 655.79 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 195 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3300.60 |
| LogP ≤ 5 | 16.59 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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