C136H136Cl5N19O6S — CID 161217133
5-amino-3-methylnaphthalene-2-carboxamide;5-chloro-2,3-dimethylthiophene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;6-chloro-1-methylnaphthalene;7-chloro-1-methylnaphthalene;5-methoxy-2-methylbenzamide;N-[(5-methoxy-2-methylphenyl)methyl]aniline;2-methylbenzamide;7-methylisoquinoline-6-carboxamide;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;4-methyl-1H-pyrazole (PubChem CID 161217133) has the molecular formula C136H136Cl5N19O6S and a molecular weight of 2342.04 g/mol. Its IUPAC name is 5-amino-3-methylnaphthalene-2-carboxamide;5-chloro-2,3-dimethylthiophene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;6-chloro-1-methylnaphthalene;7-chloro-1-methylnaphthalene;5-methoxy-2-methylbenzamide;N-[(5-methoxy-2-methylphenyl)methyl]aniline;2-methylbenzamide;7-methylisoquinoline-6-carboxamide;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;4-methyl-1H-pyrazole.
| Compound Name | 5-amino-3-methylnaphthalene-2-carboxamide;5-chloro-2,3-dimethylthiophene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;6-chloro-1-methylnaphthalene;7-chloro-1-methylnaphthalene;5-methoxy-2-methylbenzamide;N-[(5-methoxy-2-methylphenyl)methyl]aniline;2-methylbenzamide;7-methylisoquinoline-6-carboxamide;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;4-methyl-1H-pyrazole |
|---|---|
| PubChem CID | 161217133 |
| Molecular Formula | C136H136Cl5N19O6S |
| Molecular Weight | 2342.04 g/mol |
| Exact Mass | 2337.91 |
| IUPAC Name | 5-amino-3-methylnaphthalene-2-carboxamide;5-chloro-2,3-dimethylthiophene;2-chloro-6-methylnaphthalene;2-chloro-7-methylnaphthalene;6-chloro-1-methylnaphthalene;7-chloro-1-methylnaphthalene;5-methoxy-2-methylbenzamide;N-[(5-methoxy-2-methylphenyl)methyl]aniline;2-methylbenzamide;7-methylisoquinoline-6-carboxamide;6-methylphthalazin-1-amine;7-methylphthalazin-1-amine;6-methylphthalazine-1,4-diamine;4-methyl-1H-pyrazole |
| SMILES | COc1ccc(C)c(C(N)=O)c1.COc1ccc(C)c(CNc2ccccc2)c1.Cc1cc(Cl)sc1C.Cc1cc2c(N)cccc2cc1C(N)=O.Cc1cc2cnccc2cc1C(N)=O.Cc1ccc2c(N)nnc(N)c2c1.Cc1ccc2c(N)nncc2c1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2ccc(Cl)cc2c1.Cc1ccc2cnnc(N)c2c1.Cc1cccc2cc(Cl)ccc12.Cc1cccc2ccc(Cl)cc12.Cc1ccccc1C(N)=O.Cc1cn[nH]c1 |
| InChI | InChI=1S/C15H17NO.C12H12N2O.4C11H9Cl.C11H10N2O.C9H10N4.2C9H9N3.C9H11NO2.C8H9NO.C6H7ClS.C4H6N2/c1-12-8-9-15(17-2)10-13(12)11-16-14-6-4-3-5-7-14;1-7-5-10-8(3-2-4-11(10)13)6-9(7)12(14)15;1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-8-2-3-9-4-5-11(12)7-10(9)6-8;1-8-3-2-4-9-7-10(12)5-6-11(8)9;1-8-3-2-4-9-5-6-10(12)7-11(8)9;1-7-4-9-6-13-3-2-8(9)5-10(7)11(12)14;1-5-2-3-6-7(4-5)9(11)13-12-8(6)10;1-6-2-3-8-7(4-6)5-11-12-9(8)10;1-6-2-3-7-5-11-12-9(10)8(7)4-6;1-6-3-4-7(12-2)5-8(6)9(10)11;1-6-4-2-3-5-7(6)8(9)10;1-4-3-6(7)8-5(4)2;1-4-2-5-6-3-4/h3-10,16H,11H2,1-2H3;2-6H,13H2,1H3,(H2,14,15);4*2-7H,1H3;2-6H,1H3,(H2,12,14);2-4H,1H3,(H2,10,12)(H2,11,13);2*2-5H,1H3,(H2,10,12);3-5H,1-2H3,(H2,10,11);2-5H,1H3,(H2,9,10);3H,1-2H3;2-3H,1H3,(H,5,6) |
| InChIKey | UXAAPPBCXDYHSF-UHFFFAOYSA-N |
| XLogP | 32.37 |
| TPSA | 451.86 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 167 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2342.04 |
| LogP ≤ 5 | 32.37 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|