C239H227Cl6F3N28O19S8 — CID 157346626
7-(aminomethyl)-6-methylnaphthalen-1-amine;8-amino-3-methylnaphthalene-2-carboxamide;8-amino-3-methylnaphthalene-2-sulfonamide;1-chloro-6-fluoro-7-methylnaphthalene;6-chloro-7-methylisoquinoline;7-chloro-6-methylisoquinoline;7-chloro-6-methylnaphthalen-1-amine;1,6-dichloro-7-methylnaphthalene;6-fluoro-7-methylisoquinoline;7-fluoro-6-methylisoquinoline;6-methylisoquinoline-7-carboxamide;7-methylisoquinoline-6-carboxamide;6-methylisoquinoline-7-sulfonamide;7-methylisoquinoline-6-sulfonamide;(6-methylisoquinolin-7-yl)methanamine;(7-methylisoquinolin-6-yl)methanamine;6-methyl-7-methylsulfonylisoquinoline;7-methyl-6-methylsulfonylisoquinoline;6-methyl-7-methylsulfonylnaphthalen-1-amine;2-methyl-3-methylsulfonylnaphthalene;3-methylnaphthalene-2-sulfonamide;7-methylquinoline (PubChem CID 157346626) has the molecular formula C239H227Cl6F3N28O19S8 and a molecular weight of 4321.87 g/mol. Its IUPAC name is 7-(aminomethyl)-6-methylnaphthalen-1-amine;8-amino-3-methylnaphthalene-2-carboxamide;8-amino-3-methylnaphthalene-2-sulfonamide;1-chloro-6-fluoro-7-methylnaphthalene;6-chloro-7-methylisoquinoline;7-chloro-6-methylisoquinoline;7-chloro-6-methylnaphthalen-1-amine;1,6-dichloro-7-methylnaphthalene;6-fluoro-7-methylisoquinoline;7-fluoro-6-methylisoquinoline;6-methylisoquinoline-7-carboxamide;7-methylisoquinoline-6-carboxamide;6-methylisoquinoline-7-sulfonamide;7-methylisoquinoline-6-sulfonamide;(6-methylisoquinolin-7-yl)methanamine;(7-methylisoquinolin-6-yl)methanamine;6-methyl-7-methylsulfonylisoquinoline;7-methyl-6-methylsulfonylisoquinoline;6-methyl-7-methylsulfonylnaphthalen-1-amine;2-methyl-3-methylsulfonylnaphthalene;3-methylnaphthalene-2-sulfonamide;7-methylquinoline.
| Compound Name | 7-(aminomethyl)-6-methylnaphthalen-1-amine;8-amino-3-methylnaphthalene-2-carboxamide;8-amino-3-methylnaphthalene-2-sulfonamide;1-chloro-6-fluoro-7-methylnaphthalene;6-chloro-7-methylisoquinoline;7-chloro-6-methylisoquinoline;7-chloro-6-methylnaphthalen-1-amine;1,6-dichloro-7-methylnaphthalene;6-fluoro-7-methylisoquinoline;7-fluoro-6-methylisoquinoline;6-methylisoquinoline-7-carboxamide;7-methylisoquinoline-6-carboxamide;6-methylisoquinoline-7-sulfonamide;7-methylisoquinoline-6-sulfonamide;(6-methylisoquinolin-7-yl)methanamine;(7-methylisoquinolin-6-yl)methanamine;6-methyl-7-methylsulfonylisoquinoline;7-methyl-6-methylsulfonylisoquinoline;6-methyl-7-methylsulfonylnaphthalen-1-amine;2-methyl-3-methylsulfonylnaphthalene;3-methylnaphthalene-2-sulfonamide;7-methylquinoline |
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| PubChem CID | 157346626 |
| Molecular Formula | C239H227Cl6F3N28O19S8 |
| Molecular Weight | 4321.87 g/mol |
| Exact Mass | 4315.35 |
| IUPAC Name | 7-(aminomethyl)-6-methylnaphthalen-1-amine;8-amino-3-methylnaphthalene-2-carboxamide;8-amino-3-methylnaphthalene-2-sulfonamide;1-chloro-6-fluoro-7-methylnaphthalene;6-chloro-7-methylisoquinoline;7-chloro-6-methylisoquinoline;7-chloro-6-methylnaphthalen-1-amine;1,6-dichloro-7-methylnaphthalene;6-fluoro-7-methylisoquinoline;7-fluoro-6-methylisoquinoline;6-methylisoquinoline-7-carboxamide;7-methylisoquinoline-6-carboxamide;6-methylisoquinoline-7-sulfonamide;7-methylisoquinoline-6-sulfonamide;(6-methylisoquinolin-7-yl)methanamine;(7-methylisoquinolin-6-yl)methanamine;6-methyl-7-methylsulfonylisoquinoline;7-methyl-6-methylsulfonylisoquinoline;6-methyl-7-methylsulfonylnaphthalen-1-amine;2-methyl-3-methylsulfonylnaphthalene;3-methylnaphthalene-2-sulfonamide;7-methylquinoline |
| SMILES | Cc1cc2c(Cl)cccc2cc1Cl.Cc1cc2c(Cl)cccc2cc1F.Cc1cc2cccc(N)c2cc1C(N)=O.Cc1cc2cccc(N)c2cc1CN.Cc1cc2cccc(N)c2cc1Cl.Cc1cc2cccc(N)c2cc1S(C)(=O)=O.Cc1cc2cccc(N)c2cc1S(N)(=O)=O.Cc1cc2ccccc2cc1S(C)(=O)=O.Cc1cc2ccccc2cc1S(N)(=O)=O.Cc1cc2ccncc2cc1C(N)=O.Cc1cc2ccncc2cc1CN.Cc1cc2ccncc2cc1Cl.Cc1cc2ccncc2cc1F.Cc1cc2ccncc2cc1S(C)(=O)=O.Cc1cc2ccncc2cc1S(N)(=O)=O.Cc1cc2cnccc2cc1C(N)=O.Cc1cc2cnccc2cc1CN.Cc1cc2cnccc2cc1Cl.Cc1cc2cnccc2cc1F.Cc1cc2cnccc2cc1S(C)(=O)=O.Cc1cc2cnccc2cc1S(N)(=O)=O.Cc1ccc2cccnc2c1 |
| InChI | InChI=1S/C12H12N2O.C12H14N2.C12H13NO2S.C12H12O2S.C11H8Cl2.C11H8ClF.C11H10ClN.C11H12N2O2S.2C11H10N2O.2C11H12N2.3C11H11NO2S.2C10H8ClN.2C10H8FN.2C10H10N2O2S.C10H9N/c1-7-5-8-3-2-4-11(13)10(8)6-9(7)12(14)15;1-8-5-9-3-2-4-12(14)11(9)6-10(8)7-13;1-8-6-9-4-3-5-11(13)10(9)7-12(8)16(2,14)15;1-9-7-10-5-3-4-6-11(10)8-12(9)15(2,13)14;2*1-7-5-9-8(6-11(7)13)3-2-4-10(9)12;1-7-5-8-3-2-4-11(13)9(8)6-10(7)12;1-7-5-8-3-2-4-10(12)9(8)6-11(7)16(13,14)15;1-7-4-9-6-13-3-2-8(9)5-10(7)11(12)14;1-7-4-8-2-3-13-6-9(8)5-10(7)11(12)14;1-8-4-11-7-13-3-2-9(11)5-10(8)6-12;1-8-4-9-2-3-13-7-11(9)5-10(8)6-12;1-8-5-10-7-12-4-3-9(10)6-11(8)15(2,13)14;1-8-5-9-3-4-12-7-10(9)6-11(8)15(2,13)14;1-8-6-9-4-2-3-5-10(9)7-11(8)15(12,13)14;1-7-4-9-6-12-3-2-8(9)5-10(7)11;1-7-4-8-2-3-12-6-9(8)5-10(7)11;1-7-4-9-6-12-3-2-8(9)5-10(7)11;1-7-4-8-2-3-12-6-9(8)5-10(7)11;1-7-4-9-6-12-3-2-8(9)5-10(7)15(11,13)14;1-7-4-8-2-3-12-6-9(8)5-10(7)15(11,13)14;1-8-4-5-9-3-2-6-11-10(9)7-8/h2-6H,13H2,1H3,(H2,14,15);2-6H,7,13-14H2,1H3;3-7H,13H2,1-2H3;3-8H,1-2H3;2*2-6H,1H3;2-6H,13H2,1H3;2-6H,12H2,1H3,(H2,13,14,15);2*2-6H,1H3,(H2,12,14);2*2-5,7H,6,12H2,1H3;2*3-7H,1-2H3;2-7H,1H3,(H2,12,13,14);4*2-6H,1H3;2*2-6H,1H3,(H2,11,13,14);2-7H,1H3 |
| InChIKey | BHAUUHLFYMQVCK-UHFFFAOYSA-N |
| XLogP | 51.52 |
| TPSA | 882.20 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 303 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4321.87 |
| LogP ≤ 5 | 51.52 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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