C213H204Ac2N33O30S+ — CID 159041670
actinium;1-benzyl-4-methylquinolin-1-ium-5-carboxamide;N-tert-butyl-8-methylnaphthalene-1-carboxamide;4-carbamoyl-1,2-dimethylindole-3-carboxylic acid;bis(4-carbamoyl-2-methyl-1H-indole-3-carboxylic acid);bis(4-carbamoyl-2-methylindol-1-ide-3-carboxylic acid);1,4-dimethylquinolin-1-ium-5-carboxamide;5-(ethylcarbamoyl)quinazoline-4-carboxylic acid;methane;3-methyl-1-benzofuran-4-carboxamide;3-methyl-1-benzothiophene-4-carboxamide;8-methylnaphthalene-1-carboxamide;4-methyl-1-phenylquinolin-1-ium-5-carboxamide;8-methyl-N-propan-2-ylnaphthalene-1-carboxamide;4-methylquinazoline-5-carboxamide;4-methylquinoline-5-carboxamide;8-(2H-triazol-4-yl)naphthalene-1-carboxamide (PubChem CID 159041670) has the molecular formula C213H204Ac2N33O30S+ and a molecular weight of 4192.24 g/mol. Its IUPAC name is actinium;1-benzyl-4-methylquinolin-1-ium-5-carboxamide;N-tert-butyl-8-methylnaphthalene-1-carboxamide;4-carbamoyl-1,2-dimethylindole-3-carboxylic acid;bis(4-carbamoyl-2-methyl-1H-indole-3-carboxylic acid);bis(4-carbamoyl-2-methylindol-1-ide-3-carboxylic acid);1,4-dimethylquinolin-1-ium-5-carboxamide;5-(ethylcarbamoyl)quinazoline-4-carboxylic acid;methane;3-methyl-1-benzofuran-4-carboxamide;3-methyl-1-benzothiophene-4-carboxamide;8-methylnaphthalene-1-carboxamide;4-methyl-1-phenylquinolin-1-ium-5-carboxamide;8-methyl-N-propan-2-ylnaphthalene-1-carboxamide;4-methylquinazoline-5-carboxamide;4-methylquinoline-5-carboxamide;8-(2H-triazol-4-yl)naphthalene-1-carboxamide.
| Compound Name | actinium;1-benzyl-4-methylquinolin-1-ium-5-carboxamide;N-tert-butyl-8-methylnaphthalene-1-carboxamide;4-carbamoyl-1,2-dimethylindole-3-carboxylic acid;bis(4-carbamoyl-2-methyl-1H-indole-3-carboxylic acid);bis(4-carbamoyl-2-methylindol-1-ide-3-carboxylic acid);1,4-dimethylquinolin-1-ium-5-carboxamide;5-(ethylcarbamoyl)quinazoline-4-carboxylic acid;methane;3-methyl-1-benzofuran-4-carboxamide;3-methyl-1-benzothiophene-4-carboxamide;8-methylnaphthalene-1-carboxamide;4-methyl-1-phenylquinolin-1-ium-5-carboxamide;8-methyl-N-propan-2-ylnaphthalene-1-carboxamide;4-methylquinazoline-5-carboxamide;4-methylquinoline-5-carboxamide;8-(2H-triazol-4-yl)naphthalene-1-carboxamide |
|---|---|
| PubChem CID | 159041670 |
| Molecular Formula | C213H204Ac2N33O30S+ |
| Molecular Weight | 4192.24 g/mol |
| Exact Mass | 4189.57 |
| IUPAC Name | actinium;1-benzyl-4-methylquinolin-1-ium-5-carboxamide;N-tert-butyl-8-methylnaphthalene-1-carboxamide;4-carbamoyl-1,2-dimethylindole-3-carboxylic acid;bis(4-carbamoyl-2-methyl-1H-indole-3-carboxylic acid);bis(4-carbamoyl-2-methylindol-1-ide-3-carboxylic acid);1,4-dimethylquinolin-1-ium-5-carboxamide;5-(ethylcarbamoyl)quinazoline-4-carboxylic acid;methane;3-methyl-1-benzofuran-4-carboxamide;3-methyl-1-benzothiophene-4-carboxamide;8-methylnaphthalene-1-carboxamide;4-methyl-1-phenylquinolin-1-ium-5-carboxamide;8-methyl-N-propan-2-ylnaphthalene-1-carboxamide;4-methylquinazoline-5-carboxamide;4-methylquinoline-5-carboxamide;8-(2H-triazol-4-yl)naphthalene-1-carboxamide |
| SMILES | C.CCNC(=O)c1cccc2ncnc(C(=O)O)c12.Cc1[n-]c2cccc(C(N)=O)c2c1C(=O)O.Cc1[n-]c2cccc(C(N)=O)c2c1C(=O)O.Cc1[nH]c2cccc(C(N)=O)c2c1C(=O)O.Cc1[nH]c2cccc(C(N)=O)c2c1C(=O)O.Cc1c(C(=O)O)c2c(C(N)=O)cccc2n1C.Cc1cc[n+](-c2ccccc2)c2cccc(C(N)=O)c12.Cc1cc[n+](C)c2cccc(C(N)=O)c12.Cc1cc[n+](Cc2ccccc2)c2cccc(C(N)=O)c12.Cc1cccc2cccc(C(=O)NC(C)(C)C)c12.Cc1cccc2cccc(C(=O)NC(C)C)c12.Cc1cccc2cccc(C(N)=O)c12.Cc1ccnc2cccc(C(N)=O)c12.Cc1coc2cccc(C(N)=O)c12.Cc1csc2cccc(C(N)=O)c12.Cc1ncnc2cccc(C(N)=O)c12.NC(=O)c1cccc2cccc(-c3cn[nH]n3)c12.[Ac].[Ac] |
| InChI | InChI=1S/C18H16N2O.C17H14N2O.C16H19NO.C15H17NO.C13H10N4O.C12H11N3O3.C12H12N2O3.C12H12N2O.C12H11NO.4C11H10N2O3.C11H10N2O.C10H9N3O.C10H9NO2.C10H9NOS.CH4.2Ac/c1-13-10-11-20(12-14-6-3-2-4-7-14)16-9-5-8-15(17(13)16)18(19)21;1-12-10-11-19(13-6-3-2-4-7-13)15-9-5-8-14(16(12)15)17(18)20;1-11-7-5-8-12-9-6-10-13(14(11)12)15(18)17-16(2,3)4;1-10(2)16-15(17)13-9-5-8-12-7-4-6-11(3)14(12)13;14-13(18)10-6-2-4-8-3-1-5-9(12(8)10)11-7-15-17-16-11;1-2-13-11(16)7-4-3-5-8-9(7)10(12(17)18)15-6-14-8;1-6-9(12(16)17)10-7(11(13)15)4-3-5-8(10)14(6)2;1-8-6-7-14(2)10-5-3-4-9(11(8)10)12(13)15;1-8-4-2-5-9-6-3-7-10(11(8)9)12(13)14;4*1-5-8(11(15)16)9-6(10(12)14)3-2-4-7(9)13-5;1-7-5-6-13-9-4-2-3-8(10(7)9)11(12)14;1-6-9-7(10(11)14)3-2-4-8(9)13-5-12-6;2*1-6-5-13-8-4-2-3-7(9(6)8)10(11)12;;;/h2-11H,12H2,1H3,(H-,19,21);2-11H,1H3,(H-,18,20);5-10H,1-4H3,(H,17,18);4-10H,1-3H3,(H,16,17);1-7H,(H2,14,18)(H,15,16,17);3-6H,2H2,1H3,(H,13,16)(H,17,18);3-5H,1-2H3,(H2,13,15)(H,16,17);3-7H,1-2H3,(H-,13,15);2-7H,1H3,(H2,13,14);2*2-4H,1H3,(H4,12,13,14,15,16);2*2-4,13H,1H3,(H2,12,14)(H,15,16);2-6H,1H3,(H2,12,14);2-5H,1H3,(H2,11,14);2*2-5H,1H3,(H2,11,12);1H4;;/p+1 |
| InChIKey | MMMLHHHCVBOVJC-UHFFFAOYSA-O |
| XLogP | 31.29 |
| TPSA | 1109.87 Ų |
| H-Bond Donors | 26 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 279 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4192.24 |
| LogP ≤ 5 | 31.29 |
| H-Bond Donors ≤ 5 | 26 |
| H-Bond Acceptors ≤ 10 | 33 |