C140H153ClN34O11 — CID 160501004
methane;5-[2-[(3-phenylmethoxyphenyl)methoxy]ethyl]-2H-tetrazole;2-[[3-[4-(2H-tetrazol-5-yl)butoxy]phenoxy]methyl]quinoline;2-[[3-[(Z)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]quinoline;2-[[4-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]quinoline;2-[[3-(2H-tetrazol-5-yl)phenoxy]methyl]quinoline;2-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline;2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline;hydrochloride (PubChem CID 160501004) has the molecular formula C140H153ClN34O11 and a molecular weight of 2523.44 g/mol. Its IUPAC name is methane;5-[2-[(3-phenylmethoxyphenyl)methoxy]ethyl]-2H-tetrazole;2-[[3-[4-(2H-tetrazol-5-yl)butoxy]phenoxy]methyl]quinoline;2-[[3-[(Z)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]quinoline;2-[[4-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]quinoline;2-[[3-(2H-tetrazol-5-yl)phenoxy]methyl]quinoline;2-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline;2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline;hydrochloride.
| Compound Name | methane;5-[2-[(3-phenylmethoxyphenyl)methoxy]ethyl]-2H-tetrazole;2-[[3-[4-(2H-tetrazol-5-yl)butoxy]phenoxy]methyl]quinoline;2-[[3-[(Z)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]quinoline;2-[[4-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]quinoline;2-[[3-(2H-tetrazol-5-yl)phenoxy]methyl]quinoline;2-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline;2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline;hydrochloride |
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| PubChem CID | 160501004 |
| Molecular Formula | C140H153ClN34O11 |
| Molecular Weight | 2523.44 g/mol |
| Exact Mass | 2521.21 |
| IUPAC Name | methane;5-[2-[(3-phenylmethoxyphenyl)methoxy]ethyl]-2H-tetrazole;2-[[3-[4-(2H-tetrazol-5-yl)butoxy]phenoxy]methyl]quinoline;2-[[3-[(Z)-2-(2H-tetrazol-5-yl)ethenyl]phenoxy]methyl]quinoline;2-[[4-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]quinoline;2-[[3-(2H-tetrazol-5-yl)phenoxy]methyl]quinoline;2-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline;2-[[4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline;hydrochloride |
| SMILES | C.C.C.C.C.C.C.C.C(=C\c1nn[nH]n1)\c1cccc(OCc2ccc3ccccc3n2)c1.Cl.c1cc(OCCCCc2nn[nH]n2)cc(OCc2ccc3ccccc3n2)c1.c1cc(OCCCc2nn[nH]n2)cc(OCc2ccc3ccccc3n2)c1.c1cc(OCc2ccc3ccccc3n2)cc(-c2nn[nH]n2)c1.c1ccc(COc2cccc(COCCc3nn[nH]n3)c2)cc1.c1ccc2nc(COc3ccc(Cc4nn[nH]n4)cc3)ccc2c1.c1ccc2nc(COc3ccc(OCCCc4nn[nH]n4)cc3)ccc2c1 |
| InChI | InChI=1S/C21H21N5O2.2C20H19N5O2.C19H15N5O.C18H15N5O.C17H13N5O.C17H18N4O2.8CH4.ClH/c1-2-9-20-16(6-1)11-12-17(22-20)15-28-19-8-5-7-18(14-19)27-13-4-3-10-21-23-25-26-24-21;1-2-8-19-15(5-1)10-11-16(21-19)14-27-18-7-3-6-17(13-18)26-12-4-9-20-22-24-25-23-20;1-2-5-19-15(4-1)7-8-16(21-19)14-27-18-11-9-17(10-12-18)26-13-3-6-20-22-24-25-23-20;1-2-7-18-15(5-1)9-10-16(20-18)13-25-17-6-3-4-14(12-17)8-11-19-21-23-24-22-19;1-2-4-17-14(3-1)7-8-15(19-17)12-24-16-9-5-13(6-10-16)11-18-20-22-23-21-18;1-2-7-16-12(4-1)8-9-14(18-16)11-23-15-6-3-5-13(10-15)17-19-21-22-20-17;1-2-5-14(6-3-1)13-23-16-8-4-7-15(11-16)12-22-10-9-17-18-20-21-19-17;;;;;;;;;/h1-2,5-9,11-12,14H,3-4,10,13,15H2,(H,23,24,25,26);1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25);1-2,4-5,7-12H,3,6,13-14H2,(H,22,23,24,25);1-12H,13H2,(H,21,22,23,24);1-10H,11-12H2,(H,20,21,22,23);1-10H,11H2,(H,19,20,21,22);1-8,11H,9-10,12-13H2,(H,18,19,20,21);8*1H4;1H/b;;;11-8-;;;;;;;;;;;; |
| InChIKey | IKQOPHWBYUQKTR-GGLJXQTRSA-N |
| XLogP | 27.86 |
| TPSA | 560.09 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 186 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2523.44 |
| LogP ≤ 5 | 27.86 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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