C229H209Cl6FN20O8S — CID 172949995
5-chloro-N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;5-chloro-3-methylnaphthalene-2-carbonitrile;5-chloro-3-methylnaphthalene-2-carboxamide;5-chloro-3-methylnaphthalene-2-carboximidamide;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;6-methoxy-2,3-dimethylnaphthalene;1-methylisoquinoline;4-methylisoquinoline;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-sulfonamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine;4-methylquinoline;5-methylquinoline (PubChem CID 172949995) has the molecular formula C229H209Cl6FN20O8S and a molecular weight of 3633.11 g/mol. Its IUPAC name is 5-chloro-N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;5-chloro-3-methylnaphthalene-2-carbonitrile;5-chloro-3-methylnaphthalene-2-carboxamide;5-chloro-3-methylnaphthalene-2-carboximidamide;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;6-methoxy-2,3-dimethylnaphthalene;1-methylisoquinoline;4-methylisoquinoline;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-sulfonamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine;4-methylquinoline;5-methylquinoline.
| Compound Name | 5-chloro-N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;5-chloro-3-methylnaphthalene-2-carbonitrile;5-chloro-3-methylnaphthalene-2-carboxamide;5-chloro-3-methylnaphthalene-2-carboximidamide;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;6-methoxy-2,3-dimethylnaphthalene;1-methylisoquinoline;4-methylisoquinoline;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-sulfonamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine;4-methylquinoline;5-methylquinoline |
|---|---|
| PubChem CID | 172949995 |
| Molecular Formula | C229H209Cl6FN20O8S |
| Molecular Weight | 3633.11 g/mol |
| Exact Mass | 3627.44 |
| IUPAC Name | 5-chloro-N'-hydroxy-3-methylnaphthalene-2-carboximidamide;2-chloro-3-methylnaphthalene;2-chloro-6-methylnaphthalene;5-chloro-3-methylnaphthalene-2-carbonitrile;5-chloro-3-methylnaphthalene-2-carboxamide;5-chloro-3-methylnaphthalene-2-carboximidamide;2-fluoro-3-methylnaphthalene;N'-hydroxy-3-methylnaphthalene-2-carboximidamide;6-methoxy-2,3-dimethylnaphthalene;1-methylisoquinoline;4-methylisoquinoline;3-methylnaphthalene-2-carbonitrile;3-methylnaphthalene-2-carboxamide;7-methylnaphthalene-2-carboxamide;3-methylnaphthalene-2-carboximidamide;3-methylnaphthalene-2-sulfonamide;(3-methylnaphthalen-2-yl)methanamine;(7-methylnaphthalen-2-yl)methanamine;4-methylquinoline;5-methylquinoline |
| SMILES | COc1ccc2cc(C)c(C)cc2c1.Cc1cc2c(Cl)cccc2cc1/C(N)=N\O.Cc1cc2c(Cl)cccc2cc1C#N.Cc1cc2c(Cl)cccc2cc1C(N)=O.Cc1cc2ccccc2cc1/C(N)=N\O.Cc1cc2ccccc2cc1C#N.Cc1cc2ccccc2cc1C(N)=O.Cc1cc2ccccc2cc1CN.Cc1cc2ccccc2cc1Cl.Cc1cc2ccccc2cc1F.Cc1cc2ccccc2cc1S(N)(=O)=O.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2ccc(C(N)=O)cc2c1.Cc1ccc2ccc(CN)cc2c1.Cc1cccc2ncccc12.Cc1ccnc2ccccc12.Cc1cncc2ccccc12.Cc1nccc2ccccc12.[H]/N=C(\N)c1cc2cccc(Cl)c2cc1C.[H]/N=C(\N)c1cc2ccccc2cc1C |
| InChI | InChI=1S/C13H14O.C12H11ClN2O.C12H11ClN2.C12H10ClNO.C12H8ClN.C12H12N2O.C12H12N2.2C12H11NO.2C12H13N.C12H9N.2C11H9Cl.C11H9F.C11H11NO2S.4C10H9N/c1-9-6-11-4-5-13(14-3)8-12(11)7-10(9)2;1-7-5-10-8(3-2-4-11(10)13)6-9(7)12(14)15-16;2*1-7-5-10-8(3-2-4-11(10)13)6-9(7)12(14)15;1-8-5-11-9(6-10(8)7-14)3-2-4-12(11)13;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14-15;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;1-8-2-3-9-4-5-10(12(13)14)7-11(9)6-8;1-8-6-9-4-2-3-5-10(9)7-11(8)12(13)14;1-9-2-4-11-5-3-10(8-13)7-12(11)6-9;2*1-9-6-10-4-2-3-5-11(10)7-12(9)8-13;1-8-2-3-10-7-11(12)5-4-9(10)6-8;2*1-8-6-9-4-2-3-5-10(9)7-11(8)12;1-8-6-9-4-2-3-5-10(9)7-11(8)15(12,13)14;1-8-4-2-6-10-9(8)5-3-7-11-10;1-8-6-11-7-9-4-2-3-5-10(8)9;1-8-10-5-3-2-4-9(10)6-7-11-8;1-8-6-7-11-10-5-3-2-4-9(8)10/h4-8H,1-3H3;2-6,16H,1H3,(H2,14,15);2-6H,1H3,(H3,14,15);2-6H,1H3,(H2,14,15);2-6H,1H3;2-7,15H,1H3,(H2,13,14);2-7H,1H3,(H3,13,14);2*2-7H,1H3,(H2,13,14);2*2-7H,8,13H2,1H3;2-7H,1H3;3*2-7H,1H3;2-7H,1H3,(H2,12,13,14);4*2-7H,1H3 |
| InChIKey | RDIWFCWLTXSUMH-UHFFFAOYSA-N |
| XLogP | 56.28 |
| TPSA | 566.80 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 265 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3633.11 |
| LogP ≤ 5 | 56.28 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|