C118H174N12O9 — CID 158119252
4-amino-6-methyl-5-methylideneheptanoic acid;5-amino-7-methyl-6-methylideneoctan-2-one;4-(2-amino-4-methyl-3-methylidenepentyl)phenol;tert-butyl 3-(2-amino-4-methyl-3-methylidenepentyl)indole-1-carboxylate;1-(1H-imidazol-5-yl)-4-methyl-3-methylidenepentan-2-amine;1-(1H-indol-3-yl)-4-methyl-3-methylidenepentan-2-amine;1-(3-methylbutoxy)-3-nitrobenzene;4-methyl-3-methylidene-1-(4-methylphenyl)pentan-2-amine;1-(2-methylpropyl)-4-phenylbenzene (PubChem CID 158119252) has the molecular formula C118H174N12O9 and a molecular weight of 1904.76 g/mol. Its IUPAC name is 4-amino-6-methyl-5-methylideneheptanoic acid;5-amino-7-methyl-6-methylideneoctan-2-one;4-(2-amino-4-methyl-3-methylidenepentyl)phenol;tert-butyl 3-(2-amino-4-methyl-3-methylidenepentyl)indole-1-carboxylate;1-(1H-imidazol-5-yl)-4-methyl-3-methylidenepentan-2-amine;1-(1H-indol-3-yl)-4-methyl-3-methylidenepentan-2-amine;1-(3-methylbutoxy)-3-nitrobenzene;4-methyl-3-methylidene-1-(4-methylphenyl)pentan-2-amine;1-(2-methylpropyl)-4-phenylbenzene.
| Compound Name | 4-amino-6-methyl-5-methylideneheptanoic acid;5-amino-7-methyl-6-methylideneoctan-2-one;4-(2-amino-4-methyl-3-methylidenepentyl)phenol;tert-butyl 3-(2-amino-4-methyl-3-methylidenepentyl)indole-1-carboxylate;1-(1H-imidazol-5-yl)-4-methyl-3-methylidenepentan-2-amine;1-(1H-indol-3-yl)-4-methyl-3-methylidenepentan-2-amine;1-(3-methylbutoxy)-3-nitrobenzene;4-methyl-3-methylidene-1-(4-methylphenyl)pentan-2-amine;1-(2-methylpropyl)-4-phenylbenzene |
|---|---|
| PubChem CID | 158119252 |
| Molecular Formula | C118H174N12O9 |
| Molecular Weight | 1904.76 g/mol |
| Exact Mass | 1903.35 |
| IUPAC Name | 4-amino-6-methyl-5-methylideneheptanoic acid;5-amino-7-methyl-6-methylideneoctan-2-one;4-(2-amino-4-methyl-3-methylidenepentyl)phenol;tert-butyl 3-(2-amino-4-methyl-3-methylidenepentyl)indole-1-carboxylate;1-(1H-imidazol-5-yl)-4-methyl-3-methylidenepentan-2-amine;1-(1H-indol-3-yl)-4-methyl-3-methylidenepentan-2-amine;1-(3-methylbutoxy)-3-nitrobenzene;4-methyl-3-methylidene-1-(4-methylphenyl)pentan-2-amine;1-(2-methylpropyl)-4-phenylbenzene |
| SMILES | C=C(C(C)C)C(N)CCC(=O)O.C=C(C(C)C)C(N)CCC(C)=O.C=C(C(C)C)C(N)Cc1c[nH]c2ccccc12.C=C(C(C)C)C(N)Cc1ccc(C)cc1.C=C(C(C)C)C(N)Cc1ccc(O)cc1.C=C(C(C)C)C(N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.C=C(C(C)C)C(N)Cc1cnc[nH]1.CC(C)CCOc1cccc([N+](=O)[O-])c1.CC(C)Cc1ccc(-c2ccccc2)cc1 |
| InChI | InChI=1S/C20H28N2O2.C16H18.C15H20N2.C14H21N.C13H19NO.C11H15NO3.C10H17N3.C10H19NO.C9H17NO2/c1-13(2)14(3)17(21)11-15-12-22(19(23)24-20(4,5)6)18-10-8-7-9-16(15)18;1-13(2)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15;1-10(2)11(3)14(16)8-12-9-17-15-7-5-4-6-13(12)15;1-10(2)12(4)14(15)9-13-7-5-11(3)6-8-13;1-9(2)10(3)13(14)8-11-4-6-12(15)7-5-11;1-9(2)6-7-15-11-5-3-4-10(8-11)12(13)14;1-7(2)8(3)10(11)4-9-5-12-6-13-9;1-7(2)9(4)10(11)6-5-8(3)12;1-6(2)7(3)8(10)4-5-9(11)12/h7-10,12-13,17H,3,11,21H2,1-2,4-6H3;3-11,13H,12H2,1-2H3;4-7,9-10,14,17H,3,8,16H2,1-2H3;5-8,10,14H,4,9,15H2,1-3H3;4-7,9,13,15H,3,8,14H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;5-7,10H,3-4,11H2,1-2H3,(H,12,13);7,10H,4-6,11H2,1-3H3;6,8H,3-5,10H2,1-2H3,(H,11,12) |
| InChIKey | DMWIDESCRUJZPC-UHFFFAOYSA-N |
| XLogP | 25.66 |
| TPSA | 384.81 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 139 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1904.76 |
| LogP ≤ 5 | 25.66 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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