C185H239N43O11S2+2 — CID 157217218
N,N-dimethyl-1-(4-methyl-3-pyridinyl)methanamine;2,4-dimethylpyridine;1-hydroxy-4-methyl-N-propan-2-ylpyridin-1-ium-2-amine;1-hydroxy-4-methylpyridin-1-ium;1-isocyano-3-methylbenzene;2-isocyano-4-methylpyridine;3-methylbenzamide;1-methyl-N-(2-methylphenyl)-4,5-dihydroimidazol-2-amine;4-methyl-3-methylsulfonylpyridine;N-(2-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine;(3-methylphenyl)methanamine;2-(3-methylphenyl)propan-2-amine;4-methyl-N-propan-2-ylpyridin-2-amine;4-methylpyridin-2-amine;4-methylpyridin-3-amine;4-methylpyridine;4-methylpyridine-3-carbonitrile;4-methylpyridine-2-carboxamide;4-methylpyridine-3-carboxamide;4-methylpyridine-3-sulfonamide;4-methyl-1H-pyridin-2-one;(4-methyl-3-pyridinyl)methanamine;4-methylpyrimidin-2-amine;4-methylpyrimidine;N,N,4-trimethylpyridin-3-amine (PubChem CID 157217218) has the molecular formula C185H239N43O11S2+2 and a molecular weight of 3305.37 g/mol. Its IUPAC name is N,N-dimethyl-1-(4-methyl-3-pyridinyl)methanamine;2,4-dimethylpyridine;1-hydroxy-4-methyl-N-propan-2-ylpyridin-1-ium-2-amine;1-hydroxy-4-methylpyridin-1-ium;1-isocyano-3-methylbenzene;2-isocyano-4-methylpyridine;3-methylbenzamide;1-methyl-N-(2-methylphenyl)-4,5-dihydroimidazol-2-amine;4-methyl-3-methylsulfonylpyridine;N-(2-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine;(3-methylphenyl)methanamine;2-(3-methylphenyl)propan-2-amine;4-methyl-N-propan-2-ylpyridin-2-amine;4-methylpyridin-2-amine;4-methylpyridin-3-amine;4-methylpyridine;4-methylpyridine-3-carbonitrile;4-methylpyridine-2-carboxamide;4-methylpyridine-3-carboxamide;4-methylpyridine-3-sulfonamide;4-methyl-1H-pyridin-2-one;(4-methyl-3-pyridinyl)methanamine;4-methylpyrimidin-2-amine;4-methylpyrimidine;N,N,4-trimethylpyridin-3-amine.
| Compound Name | N,N-dimethyl-1-(4-methyl-3-pyridinyl)methanamine;2,4-dimethylpyridine;1-hydroxy-4-methyl-N-propan-2-ylpyridin-1-ium-2-amine;1-hydroxy-4-methylpyridin-1-ium;1-isocyano-3-methylbenzene;2-isocyano-4-methylpyridine;3-methylbenzamide;1-methyl-N-(2-methylphenyl)-4,5-dihydroimidazol-2-amine;4-methyl-3-methylsulfonylpyridine;N-(2-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine;(3-methylphenyl)methanamine;2-(3-methylphenyl)propan-2-amine;4-methyl-N-propan-2-ylpyridin-2-amine;4-methylpyridin-2-amine;4-methylpyridin-3-amine;4-methylpyridine;4-methylpyridine-3-carbonitrile;4-methylpyridine-2-carboxamide;4-methylpyridine-3-carboxamide;4-methylpyridine-3-sulfonamide;4-methyl-1H-pyridin-2-one;(4-methyl-3-pyridinyl)methanamine;4-methylpyrimidin-2-amine;4-methylpyrimidine;N,N,4-trimethylpyridin-3-amine |
|---|---|
| PubChem CID | 157217218 |
| Molecular Formula | C185H239N43O11S2+2 |
| Molecular Weight | 3305.37 g/mol |
| Exact Mass | 3302.89 |
| IUPAC Name | N,N-dimethyl-1-(4-methyl-3-pyridinyl)methanamine;2,4-dimethylpyridine;1-hydroxy-4-methyl-N-propan-2-ylpyridin-1-ium-2-amine;1-hydroxy-4-methylpyridin-1-ium;1-isocyano-3-methylbenzene;2-isocyano-4-methylpyridine;3-methylbenzamide;1-methyl-N-(2-methylphenyl)-4,5-dihydroimidazol-2-amine;4-methyl-3-methylsulfonylpyridine;N-(2-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine;(3-methylphenyl)methanamine;2-(3-methylphenyl)propan-2-amine;4-methyl-N-propan-2-ylpyridin-2-amine;4-methylpyridin-2-amine;4-methylpyridin-3-amine;4-methylpyridine;4-methylpyridine-3-carbonitrile;4-methylpyridine-2-carboxamide;4-methylpyridine-3-carboxamide;4-methylpyridine-3-sulfonamide;4-methyl-1H-pyridin-2-one;(4-methyl-3-pyridinyl)methanamine;4-methylpyrimidin-2-amine;4-methylpyrimidine;N,N,4-trimethylpyridin-3-amine |
| SMILES | Cc1cc[n+](O)c(NC(C)C)c1.Cc1cc[n+](O)cc1.Cc1cc[nH]c(=O)c1.Cc1cccc(C(C)(C)N)c1.Cc1cccc(C(N)=O)c1.Cc1cccc(CN)c1.Cc1ccccc1NC1=NCCN1C.Cc1ccccc1NC1=NCCO1.Cc1ccnc(C(N)=O)c1.Cc1ccnc(C)c1.Cc1ccnc(N)c1.Cc1ccnc(N)n1.Cc1ccnc(NC(C)C)c1.Cc1ccncc1.Cc1ccncc1C#N.Cc1ccncc1C(N)=O.Cc1ccncc1CN.Cc1ccncc1CN(C)C.Cc1ccncc1N.Cc1ccncc1N(C)C.Cc1ccncc1S(C)(=O)=O.Cc1ccncc1S(N)(=O)=O.Cc1ccncn1.[C-]#[N+]c1cc(C)ccn1.[C-]#[N+]c1cccc(C)c1 |
| InChI | InChI=1S/C11H15N3.C10H12N2O.C10H15N.C9H14N2O.2C9H14N2.C8H12N2.C8H9NO.C8H7N.C8H11N.2C7H8N2O.C7H6N2.C7H10N2.C7H6N2.C7H9NO2S.C7H9N.C6H8N2O2S.2C6H8N2.C6H8NO.C6H7NO.C6H7N.C5H7N3.C5H6N2/c1-9-5-3-4-6-10(9)13-11-12-7-8-14(11)2;1-8-4-2-3-5-9(8)12-10-11-6-7-13-10;1-8-5-4-6-9(7-8)10(2,3)11;1-7(2)10-9-6-8(3)4-5-11(9)12;1-8-4-5-10-6-9(8)7-11(2)3;1-7(2)11-9-6-8(3)4-5-10-9;1-7-4-5-9-6-8(7)10(2)3;1-6-3-2-4-7(5-6)8(9)10;1-7-4-3-5-8(6-7)9-2;1-7-3-2-4-8(5-7)6-9;1-5-2-3-9-4-6(5)7(8)10;1-5-2-3-9-6(4-5)7(8)10;1-6-3-4-9-7(5-6)8-2;2*1-6-2-3-9-5-7(6)4-8;1-6-3-4-8-5-7(6)11(2,9)10;1-6-3-4-8-7(2)5-6;1-5-2-3-8-4-6(5)11(7,9)10;1-5-2-3-8-4-6(5)7;1-5-2-3-8-6(7)4-5;1-6-2-4-7(8)5-3-6;1-5-2-3-7-6(8)4-5;1-6-2-4-7-5-3-6;1-4-2-3-7-5(6)8-4;1-5-2-3-6-4-7-5/h3-6H,7-8H2,1-2H3,(H,12,13);2-5H,6-7H2,1H3,(H,11,12);4-7H,11H2,1-3H3;4-7,12H,1-3H3;4-6H,7H2,1-3H3;4-7H,1-3H3,(H,10,11);4-6H,1-3H3;2-5H,1H3,(H2,9,10);3-6H,1H3;2-5H,6,9H2,1H3;2*2-4H,1H3,(H2,8,10);3-5H,1H3;2-3,5H,4,8H2,1H3;2-3,5H,1H3;3-5H,1-2H3;3-5H,1-2H3;2-4H,1H3,(H2,7,9,10);2-4H,7H2,1H3;2-4H,1H3,(H2,7,8);2-5,8H,1H3;2-4H,1H3,(H,7,8);2-5H,1H3;2-3H,1H3,(H2,6,7,8);2-4H,1H3/q;;;;;;;;;;;;;;;;;;;;+1;;;;/p+1 |
| InChIKey | ASOFXDWKFUBVFH-UHFFFAOYSA-O |
| XLogP | 30.49 |
| TPSA | 817.09 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 241 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3305.37 |
| LogP ≤ 5 | 30.49 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|