C134H290N12O19+12 — CID 163633769
2-acetyloxyethyl-butyl-ethyl-propylazanium;2-acetyloxyethyl-ethyl-dipropylazanium;2-acetyloxyethyl(triethyl)azanium;2-acetyloxyethyl(trimethyl)azanium;butyl-ethyl-[2-[(E)-prop-1-enoxy]ethyl]-propylazanium;butyl-ethyl-propyl-(2-prop-1-ynoxyethyl)azanium;ethyl-(2-propanoyloxyethyl)-dipropylazanium;ethyl-[2-[(E)-prop-1-enoxy]ethyl]-dipropylazanium;triethyl(2-propanoyloxyethyl)azanium;triethyl-[2-[(E)-prop-1-enoxy]ethyl]azanium;trimethyl(2-propanoyloxyethyl)azanium;trimethyl-[2-[(E)-prop-1-enoxy]ethyl]azanium (PubChem CID 163633769) has the molecular formula C134H290N12O19+12 and a molecular weight of 2373.86 g/mol. Its IUPAC name is 2-acetyloxyethyl-butyl-ethyl-propylazanium;2-acetyloxyethyl-ethyl-dipropylazanium;2-acetyloxyethyl(triethyl)azanium;2-acetyloxyethyl(trimethyl)azanium;butyl-ethyl-[2-[(E)-prop-1-enoxy]ethyl]-propylazanium;butyl-ethyl-propyl-(2-prop-1-ynoxyethyl)azanium;ethyl-(2-propanoyloxyethyl)-dipropylazanium;ethyl-[2-[(E)-prop-1-enoxy]ethyl]-dipropylazanium;triethyl(2-propanoyloxyethyl)azanium;triethyl-[2-[(E)-prop-1-enoxy]ethyl]azanium;trimethyl(2-propanoyloxyethyl)azanium;trimethyl-[2-[(E)-prop-1-enoxy]ethyl]azanium.
| Compound Name | 2-acetyloxyethyl-butyl-ethyl-propylazanium;2-acetyloxyethyl-ethyl-dipropylazanium;2-acetyloxyethyl(triethyl)azanium;2-acetyloxyethyl(trimethyl)azanium;butyl-ethyl-[2-[(E)-prop-1-enoxy]ethyl]-propylazanium;butyl-ethyl-propyl-(2-prop-1-ynoxyethyl)azanium;ethyl-(2-propanoyloxyethyl)-dipropylazanium;ethyl-[2-[(E)-prop-1-enoxy]ethyl]-dipropylazanium;triethyl(2-propanoyloxyethyl)azanium;triethyl-[2-[(E)-prop-1-enoxy]ethyl]azanium;trimethyl(2-propanoyloxyethyl)azanium;trimethyl-[2-[(E)-prop-1-enoxy]ethyl]azanium |
|---|---|
| PubChem CID | 163633769 |
| Molecular Formula | C134H290N12O19+12 |
| Molecular Weight | 2373.86 g/mol |
| Exact Mass | 2372.20 |
| IUPAC Name | 2-acetyloxyethyl-butyl-ethyl-propylazanium;2-acetyloxyethyl-ethyl-dipropylazanium;2-acetyloxyethyl(triethyl)azanium;2-acetyloxyethyl(trimethyl)azanium;butyl-ethyl-[2-[(E)-prop-1-enoxy]ethyl]-propylazanium;butyl-ethyl-propyl-(2-prop-1-ynoxyethyl)azanium;ethyl-(2-propanoyloxyethyl)-dipropylazanium;ethyl-[2-[(E)-prop-1-enoxy]ethyl]-dipropylazanium;triethyl(2-propanoyloxyethyl)azanium;triethyl-[2-[(E)-prop-1-enoxy]ethyl]azanium;trimethyl(2-propanoyloxyethyl)azanium;trimethyl-[2-[(E)-prop-1-enoxy]ethyl]azanium |
| SMILES | C/C=C/OCC[N+](C)(C)C.C/C=C/OCC[N+](CC)(CC)CC.C/C=C/OCC[N+](CC)(CCC)CCC.C/C=C/OCC[N+](CC)(CCC)CCCC.CC#COCC[N+](CC)(CCC)CCCC.CC(=O)OCC[N+](C)(C)C.CCC(=O)OCC[N+](C)(C)C.CCC(=O)OCC[N+](CC)(CC)CC.CCCC[N+](CC)(CCC)CCOC(C)=O.CCC[N+](CC)(CCC)CCOC(=O)CC.CCC[N+](CC)(CCC)CCOC(C)=O.CC[N+](CC)(CC)CCOC(C)=O |
| InChI | InChI=1S/C14H30NO.C14H28NO.2C13H28NO2.C13H28NO.C12H26NO2.C11H24NO2.C11H24NO.C10H22NO2.C8H18NO2.C8H18NO.C7H16NO2/c2*1-5-9-11-15(8-4,10-6-2)12-14-16-13-7-3;1-5-8-10-14(7-3,9-6-2)11-12-16-13(4)15;1-5-9-14(8-4,10-6-2)11-12-16-13(15)7-3;1-5-9-14(8-4,10-6-2)11-13-15-12-7-3;1-5-8-13(7-3,9-6-2)10-11-15-12(4)14;1-5-11(13)14-10-9-12(6-2,7-3)8-4;1-5-10-13-11-9-12(6-2,7-3)8-4;1-5-11(6-2,7-3)8-9-13-10(4)12;1-5-8(10)11-7-6-9(2,3)4;1-5-7-10-8-6-9(2,3)4;1-7(9)10-6-5-8(2,3)4/h7,13H,5-6,8-12,14H2,1-4H3;5-6,8-12,14H2,1-4H3;2*5-12H2,1-4H3;7,12H,5-6,8-11,13H2,1-4H3;5-11H2,1-4H3;5-10H2,1-4H3;5,10H,6-9,11H2,1-4H3;5-9H2,1-4H3;5-7H2,1-4H3;5,7H,6,8H2,1-4H3;5-6H2,1-4H3/q12*+1/b13-7+;;;;12-7+;;;10-5+;;;7-5+; |
| InChIKey | HYIABBRTVPOVAX-MURIMPMSSA-N |
| XLogP | 25.01 |
| TPSA | 230.25 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 85 |
| Heavy Atoms | 165 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2373.86 |
| LogP ≤ 5 | 25.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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