C114H216N14O18+10 — CID 157365140
2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;triethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;trimethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(prop-2-enoylamino)ethyl]azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;trimethyl(3-prop-2-enoyloxypropyl)azanium (PubChem CID 157365140) has the molecular formula C114H216N14O18+10 and a molecular weight of 2071.06 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;triethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;trimethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(prop-2-enoylamino)ethyl]azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;trimethyl(3-prop-2-enoyloxypropyl)azanium.
| Compound Name | 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;triethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;trimethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(prop-2-enoylamino)ethyl]azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;trimethyl(3-prop-2-enoyloxypropyl)azanium |
|---|---|
| PubChem CID | 157365140 |
| Molecular Formula | C114H216N14O18+10 |
| Molecular Weight | 2071.06 g/mol |
| Exact Mass | 2069.64 |
| IUPAC Name | 2-[2-(adamantane-1-carbonyloxy)acetyl]oxyethyl-trimethylazanium;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;triethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;trimethyl(2-phenylmethoxyethyl)azanium;trimethyl-[2-(prop-2-enoylamino)ethyl]azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;trimethyl(3-prop-2-enoyloxypropyl)azanium |
| SMILES | C=C(C)C(=O)NCCC[N+](C)(C)C.C=C(C)C(=O)NCC[N+](C)(C)C.C=C(C)C(=O)OCCC[N+](C)(C)C.C=CC(=O)NCCC[N+](C)(C)C.C=CC(=O)NCC[N+](C)(C)C.C=CC(=O)OCCC[N+](C)(C)C.CC[N+](CC)(CC)CCOCc1ccccc1.C[N+](C)(C)CCOC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.C[N+](C)(C)CCOC(=O)COC(=O)C1CCCCC1.C[N+](C)(C)CCOCc1ccccc1 |
| InChI | InChI=1S/C18H30NO4.C15H26NO.C14H26NO4.C12H20NO.C10H20N2O.C10H20NO2.2C9H18N2O.C9H18NO2.C8H16N2O/c1-19(2,3)4-5-22-16(20)12-23-17(21)18-9-13-6-14(10-18)8-15(7-13)11-18;1-4-16(5-2,6-3)12-13-17-14-15-10-8-7-9-11-15;1-15(2,3)9-10-18-13(16)11-19-14(17)12-7-5-4-6-8-12;1-13(2,3)9-10-14-11-12-7-5-4-6-8-12;1-9(2)10(13)11-7-6-8-12(3,4)5;1-9(2)10(12)13-8-6-7-11(3,4)5;1-8(2)9(12)10-6-7-11(3,4)5;1-5-9(12)10-7-6-8-11(2,3)4;1-5-9(11)12-8-6-7-10(2,3)4;1-5-8(11)9-6-7-10(2,3)4/h13-15H,4-12H2,1-3H3;7-11H,4-6,12-14H2,1-3H3;12H,4-11H2,1-3H3;4-8H,9-11H2,1-3H3;2*1,6-8H2,2-5H3;1,6-7H2,2-5H3;2*5H,1,6-8H2,2-4H3;5H,1,6-7H2,2-4H3/q4*+1;;+1;;;+1;/p+4 |
| InChIKey | BJBZSPBQUIWPEC-UHFFFAOYSA-R |
| XLogP | 11.90 |
| TPSA | 292.66 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 146 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2071.06 |
| LogP ≤ 5 | 11.90 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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