C151H241AcBr4N18O27S12- — CID 158752802
actinium;N,N'-bis[3-(ethylamino)propyl]butane-1,4-diamine;N-butyl-N-[4-[butyl-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide;carbanide;ethane;N-ethyl-N-[3-[4-[3-[ethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide;N-[3-[4-[3-formamidopropyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]propyl]formamide;4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]butyl]amino]propyl]benzenesulfonamide;hydrate;tetrahydrobromide (PubChem CID 158752802) has the molecular formula C151H241AcBr4N18O27S12- and a molecular weight of 3672.11 g/mol. Its IUPAC name is actinium;N,N'-bis[3-(ethylamino)propyl]butane-1,4-diamine;N-butyl-N-[4-[butyl-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide;carbanide;ethane;N-ethyl-N-[3-[4-[3-[ethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide;N-[3-[4-[3-formamidopropyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]propyl]formamide;4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]butyl]amino]propyl]benzenesulfonamide;hydrate;tetrahydrobromide.
| Compound Name | actinium;N,N'-bis[3-(ethylamino)propyl]butane-1,4-diamine;N-butyl-N-[4-[butyl-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide;carbanide;ethane;N-ethyl-N-[3-[4-[3-[ethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide;N-[3-[4-[3-formamidopropyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]propyl]formamide;4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]butyl]amino]propyl]benzenesulfonamide;hydrate;tetrahydrobromide |
|---|---|
| PubChem CID | 158752802 |
| Molecular Formula | C151H241AcBr4N18O27S12- |
| Molecular Weight | 3672.11 g/mol |
| Exact Mass | 3665.17 |
| IUPAC Name | actinium;N,N'-bis[3-(ethylamino)propyl]butane-1,4-diamine;N-butyl-N-[4-[butyl-(4-methylphenyl)sulfonylamino]butyl]-4-methylbenzenesulfonamide;carbanide;ethane;N-ethyl-N-[3-[4-[3-[ethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide;N-[3-[4-[3-formamidopropyl-(4-methylphenyl)sulfonylamino]butyl-(4-methylphenyl)sulfonylamino]propyl]formamide;4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]butyl]amino]propyl]benzenesulfonamide;hydrate;tetrahydrobromide |
| SMILES | Br.Br.Br.Br.CC.CC.CCCCN(CCCCN(CCCC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.CCN(CCCN(CCCCN(CCCN(CC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.CCNCCCNCCCCNCCCNCC.Cc1ccc(S(=O)(=O)N(CCCCN(CCCNC=O)S(=O)(=O)c2ccc(C)cc2)CCCNC=O)cc1.Cc1ccc(S(=O)(=O)NCCCN(CCCCN(CCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.O.[Ac].[CH3-] |
| InChI | InChI=1S/C42H58N4O8S4.C38H50N4O8S4.C26H38N4O6S2.C26H40N2O4S2.C14H34N4.2C2H6.CH3.Ac.4BrH.H2O/c1-7-43(55(47,48)39-21-13-35(3)14-22-39)31-11-33-45(57(51,52)41-25-17-37(5)18-26-41)29-9-10-30-46(58(53,54)42-27-19-38(6)20-28-42)34-12-32-44(8-2)56(49,50)40-23-15-36(4)16-24-40;1-31-9-17-35(18-10-31)51(43,44)39-25-7-29-41(53(47,48)37-21-13-33(3)14-22-37)27-5-6-28-42(54(49,50)38-23-15-34(4)16-24-38)30-8-26-40-52(45,46)36-19-11-32(2)12-20-36;1-23-7-11-25(12-8-23)37(33,34)29(19-5-15-27-21-31)17-3-4-18-30(20-6-16-28-22-32)38(35,36)26-13-9-24(2)10-14-26;1-5-7-19-27(33(29,30)25-15-11-23(3)12-16-25)21-9-10-22-28(20-8-6-2)34(31,32)26-17-13-24(4)14-18-26;1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2;2*1-2;;;;;;;/h13-28H,7-12,29-34H2,1-6H3;9-24,39-40H,5-8,25-30H2,1-4H3;7-14,21-22H,3-6,15-20H2,1-2H3,(H,27,31)(H,28,32);11-18H,5-10,19-22H2,1-4H3;15-18H,3-14H2,1-2H3;2*1-2H3;1H3;;4*1H;1H2/q;;;;;;;-1;;;;;; |
| InChIKey | WCUBQVQWGUJDGR-UHFFFAOYSA-N |
| XLogP | 24.04 |
| TPSA | 603.96 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 93 |
| Heavy Atoms | 213 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3672.11 |
| LogP ≤ 5 | 24.04 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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