C241H365F2N18O19S14+7 — CID 161084813
4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;N-ethyl-4,4-difluoro-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-octylsulfonyl-4-pyrrolidin-1-ylbenzenesulfonamide;piperidine-4-sulfonate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene (PubChem CID 161084813) has the molecular formula C241H365F2N18O19S14+7 and a molecular weight of 4305.61 g/mol. Its IUPAC name is 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;N-ethyl-4,4-difluoro-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-octylsulfonyl-4-pyrrolidin-1-ylbenzenesulfonamide;piperidine-4-sulfonate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene.
| Compound Name | 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;N-ethyl-4,4-difluoro-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-octylsulfonyl-4-pyrrolidin-1-ylbenzenesulfonamide;piperidine-4-sulfonate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene |
|---|---|
| PubChem CID | 161084813 |
| Molecular Formula | C241H365F2N18O19S14+7 |
| Molecular Weight | 4305.61 g/mol |
| Exact Mass | 4301.42 |
| IUPAC Name | 4-amino-N-octylsulfonylbenzenesulfonamide;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium);1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;1-[4-(cyclooctylmethoxy)naphthalen-1-yl]thiolan-1-ium;N-ethyl-4,4-difluoro-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine;N-ethyl-5-(4-phenylpiperazin-1-yl)pentan-1-amine;1-methyl-4-pentylpiperazine;1-methyl-3-(thiolan-1-ium-1-yl)indole;N-octylsulfonyl-4-pyrrolidin-1-ylbenzenesulfonamide;piperidine-4-sulfonate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene |
| SMILES | CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N2CCCC2)cc1.CCCCCN1CCN(C)CC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCNCCCC(F)(F)CN1CCN(C)CC1.CCNCCCCCN1CCN(C)CC1.CCNCCCCCN1CCN(c2ccccc2)CC1.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(O)c1cccnc1.O=S(=O)([O-])C1CCNCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCCCC3)c2c1.c1ccc2c([S+]3CCCC3)csc2c1 |
| InChI | InChI=1S/C23H31OS.2C21H27OS.C20H29OS.C19H27OS.C18H30N2O4S2.C18H23OS.C17H29N3.C14H24N2O4S2.C13H16NS.C12H25F2N3.C12H27N3.C12H13S2.C10H22N2.C6H5NO2.C5H11NO3S/c1-2-4-10-19(11-5-3-1)18-24-22-14-15-23(25-16-8-9-17-25)21-13-7-6-12-20(21)22;2*1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;1-2-3-4-5-6-9-16-25(21,22)19-26(23,24)18-12-10-17(11-13-18)20-14-7-8-15-20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-18-11-7-4-8-12-19-13-15-20(16-14-19)17-9-5-3-6-10-17;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-3-15-6-4-5-12(13,14)11-17-9-7-16(2)8-10-17;1-3-13-7-5-4-6-8-15-11-9-14(2)10-12-15;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14;1-3-4-5-6-12-9-7-11(2)8-10-12;8-6(9)5-2-1-3-7-4-5;7-10(8,9)5-1-3-6-4-2-5/h6-7,12-15,19H,1-5,8-11,16-18H2;2*4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;9-12,15-16H,2-8,13-14H2,1H3;10-13,19H,2-9,14-16H2,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;3,5-6,9-10,18H,2,4,7-8,11-16H2,1H3;8-11,16H,2-7,12,15H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3;15H,3-11H2,1-2H3;13H,3-12H2,1-2H3;1-2,5-6,9H,3-4,7-8H2;3-10H2,1-2H3;1-4H,(H,8,9);5-6H,1-4H2,(H,7,8,9)/q5*+1;;+1;;;+1;;;+1;;;/p-1 |
| InChIKey | UGJCJBNMQOJTEQ-UHFFFAOYSA-M |
| XLogP | 50.57 |
| TPSA | 447.30 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 76 |
| Heavy Atoms | 294 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4305.61 |
| LogP ≤ 5 | 50.57 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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