C152H168Br2Cl2K2N6Na2O49 — CID 158119620
dipotassium;disodium;4-[(E)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid;4-[5-(4-carboxyphenoxy)pentoxy]benzoic acid;1,5-dibromopentane;(E)-1,4-dichlorobut-2-ene;hydride;hydroxy-[4-[5-(4-hydroxyazanidylcarbonylphenoxy)pentoxy]benzoyl]azanide;N-hydroxy-4-[(E)-4-[4-(hydroxycarbamoyl)phenoxy]but-2-enoxy]benzamide;N-hydroxy-4-[5-[4-(hydroxycarbamoyl)phenoxy]pentoxy]benzamide;methyl 4-hydroxybenzoate;methyl 4-[(E)-4-(4-methoxycarbonylphenoxy)but-2-enoxy]benzoate;methyl 4-[5-(4-methoxycarbonylphenoxy)pentoxy]benzoate;oxido formate;hydrate (PubChem CID 158119620) has the molecular formula C152H168Br2Cl2K2N6Na2O49 and a molecular weight of 3217.90 g/mol. Its IUPAC name is dipotassium;disodium;4-[(E)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid;4-[5-(4-carboxyphenoxy)pentoxy]benzoic acid;1,5-dibromopentane;(E)-1,4-dichlorobut-2-ene;hydride;hydroxy-[4-[5-(4-hydroxyazanidylcarbonylphenoxy)pentoxy]benzoyl]azanide;N-hydroxy-4-[(E)-4-[4-(hydroxycarbamoyl)phenoxy]but-2-enoxy]benzamide;N-hydroxy-4-[5-[4-(hydroxycarbamoyl)phenoxy]pentoxy]benzamide;methyl 4-hydroxybenzoate;methyl 4-[(E)-4-(4-methoxycarbonylphenoxy)but-2-enoxy]benzoate;methyl 4-[5-(4-methoxycarbonylphenoxy)pentoxy]benzoate;oxido formate;hydrate.
| Compound Name | dipotassium;disodium;4-[(E)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid;4-[5-(4-carboxyphenoxy)pentoxy]benzoic acid;1,5-dibromopentane;(E)-1,4-dichlorobut-2-ene;hydride;hydroxy-[4-[5-(4-hydroxyazanidylcarbonylphenoxy)pentoxy]benzoyl]azanide;N-hydroxy-4-[(E)-4-[4-(hydroxycarbamoyl)phenoxy]but-2-enoxy]benzamide;N-hydroxy-4-[5-[4-(hydroxycarbamoyl)phenoxy]pentoxy]benzamide;methyl 4-hydroxybenzoate;methyl 4-[(E)-4-(4-methoxycarbonylphenoxy)but-2-enoxy]benzoate;methyl 4-[5-(4-methoxycarbonylphenoxy)pentoxy]benzoate;oxido formate;hydrate |
|---|---|
| PubChem CID | 158119620 |
| Molecular Formula | C152H168Br2Cl2K2N6Na2O49 |
| Molecular Weight | 3217.90 g/mol |
| Exact Mass | 3212.77 |
| IUPAC Name | dipotassium;disodium;4-[(E)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid;4-[5-(4-carboxyphenoxy)pentoxy]benzoic acid;1,5-dibromopentane;(E)-1,4-dichlorobut-2-ene;hydride;hydroxy-[4-[5-(4-hydroxyazanidylcarbonylphenoxy)pentoxy]benzoyl]azanide;N-hydroxy-4-[(E)-4-[4-(hydroxycarbamoyl)phenoxy]but-2-enoxy]benzamide;N-hydroxy-4-[5-[4-(hydroxycarbamoyl)phenoxy]pentoxy]benzamide;methyl 4-hydroxybenzoate;methyl 4-[(E)-4-(4-methoxycarbonylphenoxy)but-2-enoxy]benzoate;methyl 4-[5-(4-methoxycarbonylphenoxy)pentoxy]benzoate;oxido formate;hydrate |
| SMILES | BrCCCCCBr.COC(=O)c1ccc(O)cc1.COC(=O)c1ccc(OC/C=C/COc2ccc(C(=O)OC)cc2)cc1.COC(=O)c1ccc(OCCCCCOc2ccc(C(=O)OC)cc2)cc1.ClC/C=C/CCl.O.O=C(NO)c1ccc(OC/C=C/COc2ccc(C(=O)NO)cc2)cc1.O=C(NO)c1ccc(OCCCCCOc2ccc(C(=O)NO)cc2)cc1.O=C(O)c1ccc(OC/C=C/COc2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(OCCCCCOc2ccc(C(=O)O)cc2)cc1.O=C([N-]O)c1ccc(OCCCCCOc2ccc(C(=O)[N-]O)cc2)cc1.O=CO[O-].[H-].[K+].[K+].[Na+].[Na+] |
| InChI | InChI=1S/C21H24O6.C20H20O6.2C19H22N2O6.C19H20O6.C18H18N2O6.C18H16O6.C8H8O3.C5H10Br2.C4H6Cl2.CH2O3.2K.2Na.H2O.H/c1-24-20(22)16-6-10-18(11-7-16)26-14-4-3-5-15-27-19-12-8-17(9-13-19)21(23)25-2;1-23-19(21)15-5-9-17(10-6-15)25-13-3-4-14-26-18-11-7-16(8-12-18)20(22)24-2;2*22-18(20-24)14-4-8-16(9-5-14)26-12-2-1-3-13-27-17-10-6-15(7-11-17)19(23)21-25;20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;21-17(19-23)13-3-7-15(8-4-13)25-11-1-2-12-26-16-9-5-14(6-10-16)18(22)20-24;19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22;1-11-8(10)6-2-4-7(9)5-3-6;6-4-2-1-3-5-7;5-3-1-2-4-6;2-1-4-3;;;;;;/h6-13H,3-5,14-15H2,1-2H3;3-12H,13-14H2,1-2H3;4-11H,1-3,12-13H2,(H4,20,21,22,23,24,25);4-11,24-25H,1-3,12-13H2,(H,20,22)(H,21,23);4-11H,1-3,12-13H2,(H,20,21)(H,22,23);1-10,23-24H,11-12H2,(H,19,21)(H,20,22);1-10H,11-12H2,(H,19,20)(H,21,22);2-5,9H,1H3;1-5H2;1-2H,3-4H2;1,3H;;;;;1H2;/q;;;;;;;;;;;4*+1;;-1/p-3/b;4-3+;;;;2*2-1+;;;2-1+;;;;;;; |
| InChIKey | ZWAUQJZGPPPLPM-WDTOBKRNSA-K |
| XLogP | 14.47 |
| TPSA | 811.13 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 72 |
| Heavy Atoms | 215 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3217.90 |
| LogP ≤ 5 | 14.47 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', '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': 'hydroxamic_acid', 'substructure': 'N/A'} |
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