C309H446Br2IN23O8S11+12 — CID 162014301
bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,4-dimethylpiperazine;4-methoxy-1-methylpiperidine;bis(1-(4-methoxyphenyl)piperidine);(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(trimethyl-(1-methylpiperidin-4-yl)azanium);tris(triphenylsulfanium);dibromide (PubChem CID 162014301) has the molecular formula C309H446Br2IN23O8S11+12 and a molecular weight of 5250.57 g/mol. Its IUPAC name is bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,4-dimethylpiperazine;4-methoxy-1-methylpiperidine;bis(1-(4-methoxyphenyl)piperidine);(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(trimethyl-(1-methylpiperidin-4-yl)azanium);tris(triphenylsulfanium);dibromide.
| Compound Name | bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,4-dimethylpiperazine;4-methoxy-1-methylpiperidine;bis(1-(4-methoxyphenyl)piperidine);(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(trimethyl-(1-methylpiperidin-4-yl)azanium);tris(triphenylsulfanium);dibromide |
|---|---|
| PubChem CID | 162014301 |
| Molecular Formula | C309H446Br2IN23O8S11+12 |
| Molecular Weight | 5250.57 g/mol |
| Exact Mass | 5243.95 |
| IUPAC Name | bis[4-(2-methylbutan-2-yl)phenyl]iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,4-dimethylpiperazine;4-methoxy-1-methylpiperidine;bis(1-(4-methoxyphenyl)piperidine);(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;pentakis(1-methyl-4-piperidin-1-ylpiperidine);1-methyl-4-pyrrolidin-1-ylpiperidine;bis(1-methyl-3-(thiolan-1-ium-1-yl)indole);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(trimethyl-(1-methylpiperidin-4-yl)azanium);tris(triphenylsulfanium);dibromide |
| SMILES | CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CN1CCC(N2CCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC(N2CCCCC2)CC1.CN1CCC([N+](C)(C)C)CC1.CN1CCC([N+](C)(C)C)CC1.CN1CCN(C)CC1.COC1CCN(C)CC1.COc1ccc(N2CCCCC2)cc1.COc1ccc(N2CCCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cn1cc([S+]2CCCC2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].[Br-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
| InChI | InChI=1S/C22H30I.C19H17S.C18H23OS.3C18H15S.C14H19OS.2C13H16NS.2C12H17NO.3C12H15OS.5C11H22N2.C10H20N2.2C9H21N2.C7H15NO.C6H14N2.2BrH/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;2*1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;2*1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;3*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;5*1-12-9-5-11(6-10-12)13-7-3-2-4-8-13;1-11-8-4-10(5-9-11)12-6-2-3-7-12;2*1-10-7-5-9(6-8-10)11(2,3)4;1-8-5-3-7(9-2)4-6-8;1-7-3-5-8(2)6-4-7;;/h9-16H,7-8H2,1-6H3;2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;3*1-15H;3-5,8-9H,6-7,10-11H2,1-2H3;2*2-3,6-7,10H,4-5,8-9H2,1H3;2*5-8H,2-4,9-10H2,1H3;3*1-3,6-7H,4-5,8-10H2;5*11H,2-10H2,1H3;10H,2-9H2,1H3;2*9H,5-8H2,1-4H3;7H,3-6H2,1-2H3;3-6H2,1-2H3;2*1H/q9*+1;;;3*+1;;;;;;;2*+1;;;;/p-2 |
| InChIKey | SZHFJUMUFHYKHO-UHFFFAOYSA-L |
| XLogP | 53.77 |
| TPSA | 176.62 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 354 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5250.57 |
| LogP ≤ 5 | 53.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 29 |