C122H202N14O54P14 — CID 167593298
[2-(5-decoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-dodecoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-heptoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[1-[hydroxy(methyl)phosphoryl]-2-(5-methoxybenzimidazol-1-yl)ethyl]phosphonic acid;[1-hydroxy-2-(5-nonoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-2-(5-octoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-1-phosphono-2-(5-undecoxybenzimidazol-1-yl)ethyl]phosphonic acid (PubChem CID 167593298) has the molecular formula C122H202N14O54P14 and a molecular weight of 3162.64 g/mol. Its IUPAC name is [2-(5-decoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-dodecoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-heptoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[1-[hydroxy(methyl)phosphoryl]-2-(5-methoxybenzimidazol-1-yl)ethyl]phosphonic acid;[1-hydroxy-2-(5-nonoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-2-(5-octoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-1-phosphono-2-(5-undecoxybenzimidazol-1-yl)ethyl]phosphonic acid.
| Compound Name | [2-(5-decoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-dodecoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-heptoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[1-[hydroxy(methyl)phosphoryl]-2-(5-methoxybenzimidazol-1-yl)ethyl]phosphonic acid;[1-hydroxy-2-(5-nonoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-2-(5-octoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-1-phosphono-2-(5-undecoxybenzimidazol-1-yl)ethyl]phosphonic acid |
|---|---|
| PubChem CID | 167593298 |
| Molecular Formula | C122H202N14O54P14 |
| Molecular Weight | 3162.64 g/mol |
| Exact Mass | 3160.98 |
| IUPAC Name | [2-(5-decoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-dodecoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[2-(5-heptoxybenzimidazol-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid;[1-[hydroxy(methyl)phosphoryl]-2-(5-methoxybenzimidazol-1-yl)ethyl]phosphonic acid;[1-hydroxy-2-(5-nonoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-2-(5-octoxybenzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid;[1-hydroxy-1-phosphono-2-(5-undecoxybenzimidazol-1-yl)ethyl]phosphonic acid |
| SMILES | CCCCCCCCCCCCOc1ccc2c(c1)ncn2CC(O)(P(=O)(O)O)P(=O)(O)O.CCCCCCCCCCCOc1ccc2c(c1)ncn2CC(O)(P(=O)(O)O)P(=O)(O)O.CCCCCCCCCCOc1ccc2c(c1)ncn2CC(O)(P(=O)(O)O)P(=O)(O)O.CCCCCCCCCOc1ccc2c(c1)ncn2CC(O)(P(=O)(O)O)P(=O)(O)O.CCCCCCCCOc1ccc2c(c1)ncn2CC(O)(P(=O)(O)O)P(=O)(O)O.CCCCCCCOc1ccc2c(c1)ncn2CC(O)(P(=O)(O)O)P(=O)(O)O.COc1ccc2c(c1)ncn2CC(P(C)(=O)O)P(=O)(O)O |
| InChI | InChI=1S/C21H36N2O8P2.C20H34N2O8P2.C19H32N2O8P2.C18H30N2O8P2.C17H28N2O8P2.C16H26N2O8P2.C11H16N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-14-31-18-12-13-20-19(15-18)22-17-23(20)16-21(24,32(25,26)27)33(28,29)30;1-2-3-4-5-6-7-8-9-10-13-30-17-11-12-19-18(14-17)21-16-22(19)15-20(23,31(24,25)26)32(27,28)29;1-2-3-4-5-6-7-8-9-12-29-16-10-11-18-17(13-16)20-15-21(18)14-19(22,30(23,24)25)31(26,27)28;1-2-3-4-5-6-7-8-11-28-15-9-10-17-16(12-15)19-14-20(17)13-18(21,29(22,23)24)30(25,26)27;1-2-3-4-5-6-7-10-27-14-8-9-16-15(11-14)18-13-19(16)12-17(20,28(21,22)23)29(24,25)26;1-2-3-4-5-6-9-26-13-7-8-15-14(10-13)17-12-18(15)11-16(19,27(20,21)22)28(23,24)25;1-19-8-3-4-10-9(5-8)12-7-13(10)6-11(20(2,14)15)21(16,17)18/h12-13,15,17,24H,2-11,14,16H2,1H3,(H2,25,26,27)(H2,28,29,30);11-12,14,16,23H,2-10,13,15H2,1H3,(H2,24,25,26)(H2,27,28,29);10-11,13,15,22H,2-9,12,14H2,1H3,(H2,23,24,25)(H2,26,27,28);9-10,12,14,21H,2-8,11,13H2,1H3,(H2,22,23,24)(H2,25,26,27);8-9,11,13,20H,2-7,10,12H2,1H3,(H2,21,22,23)(H2,24,25,26);7-8,10,12,19H,2-6,9,11H2,1H3,(H2,20,21,22)(H2,23,24,25);3-5,7,11H,6H2,1-2H3,(H,14,15)(H2,16,17,18) |
| InChIKey | IRXVJUDGMSQGLE-UHFFFAOYSA-N |
| XLogP | 21.62 |
| TPSA | 1095.92 Ų |
| H-Bond Donors | 33 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 86 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3162.64 |
| LogP ≤ 5 | 21.62 |
| H-Bond Donors ≤ 5 | 33 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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