C101H137I8N12O22S+7 — CID 163485791
(1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate (PubChem CID 163485791) has the molecular formula C101H137I8N12O22S+7 and a molecular weight of 2918.57 g/mol. Its IUPAC name is (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate.
| Compound Name | (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate |
|---|---|
| PubChem CID | 163485791 |
| Molecular Formula | C101H137I8N12O22S+7 |
| Molecular Weight | 2918.57 g/mol |
| Exact Mass | 2917.20 |
| IUPAC Name | (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate |
| SMILES | CC(=O)C(C)(I)C(=O)OCC[NH+]1CCCCC1.CC(=O)C(C)(I)C(=O)OCC[NH+]1CCOCC1.CC(=O)C(C)(I)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.CC(C)(I)C(=O)OCC1=Nc2ccccc2[NH2+]1.CC(C)(I)C(=O)OCCCc1[nH]c2ccccc2[nH+]1.CC(C)(I)C(=O)OCCc1cc2ccccc2[nH]1.CC1=C(COC(=O)C(I)c2ccccc2)[NH+]=CC1.C[n+]1c(COC(=O)C(I)c2ccccc2)ccn1N |
| InChI | InChI=1S/C14H17IN2O2.C14H16INO2.C14H14INO2.C13H15IN3O2.C12H13IN2O2.C12H20INO3.C11H18INO5S.C11H18INO4/c1-14(2,15)13(18)19-9-5-8-12-16-10-6-3-4-7-11(10)17-12;1-14(2,15)13(17)18-8-7-11-9-10-5-3-4-6-12(10)16-11;1-10-7-8-16-12(10)9-18-14(17)13(15)11-5-3-2-4-6-11;1-16-11(7-8-17(16)15)9-19-13(18)12(14)10-5-3-2-4-6-10;1-12(2,13)11(16)17-7-10-14-8-5-3-4-6-9(8)15-10;1-10(15)12(2,13)11(16)17-9-8-14-6-4-3-5-7-14;1-9(14)11(2,12)10(15)18-6-3-13-4-7-19(16,17)8-5-13;1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,17);3-6,9,16H,7-8H2,1-2H3;2-6,8,13H,7,9H2,1H3;2-8,12H,9,15H2,1H3;3-6H,7H2,1-2H3,(H,14,15);3-9H2,1-2H3;3-8H2,1-2H3;3-8H2,1-2H3/q;;;+1;;;;/p+6 |
| InChIKey | CIKLBHJXQSUFSF-UHFFFAOYSA-T |
| XLogP | 8.84 |
| TPSA | 441.79 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 144 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2918.57 |
| LogP ≤ 5 | 8.84 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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