2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane

C129H241F4N10O18+9 — CID 158259185

IUPAC2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane
SMILESCC(=O)OC(C)C[N+](C)(C)C.CCCC[N+](CC)(CCC)CC(C)OC(C)=O.CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCCC[N+](CC)(CCC)CCOC(=O)c1ccncc1.CCC[N+](CC)(CCC)CC(C)OC(C)=O.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CC(C)OC(C)=O.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.CF.CF.CF.CF.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C18H30NO2.C17H29N2O2.C17H28NO2.C15H24NO2.C14H30NO2.C13H28NO2.C12H18NO2.C11H24NO2.C8H18NO2.4CH3F/c1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-7-13-19(6-3,12-5-2)14-15-21-17(20)16-8-10-18-11-9-16;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-4-16(5-2,6-3)12-13-18-15(17)14-10-8-7-9-11-14;1-6-9-11-15(8-3,10-7-2)12-13(4)17-14(5)16;1-6-9-14(8-3,10-7-2)11-12(4)16-13(5)15;1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;1-6-12(7-2,8-3)9-10(4)14-11(5)13;1-7(11-8(2)10)6-9(3,4)5;4*1-2/h8-12H,4-7,13-16H2,1-3H3;8-11H,4-7,12-15H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;13H,6-12H2,1-5H3;12H,6-11H2,1-5H3;4-8H,9-10H2,1-3H3;10H,6-9H2,1-5H3;7H,6H2,1-5H3;4*1H3/q9*+1;;;;
InChIKeyGHQXLISHDLCDID-UHFFFAOYSA-N
MW2296.39 g/mol
LogP25.33
Rot. Bonds66

About 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane

2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane (PubChem CID 158259185) has the molecular formula C129H241F4N10O18+9 and a molecular weight of 2296.39 g/mol. Its IUPAC name is 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane.

Molecular Properties

Compound Name2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane
PubChem CID158259185
Molecular FormulaC129H241F4N10O18+9
Molecular Weight2296.39 g/mol
Exact Mass2294.81
IUPAC Name2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane
SMILESCC(=O)OC(C)C[N+](C)(C)C.CCCC[N+](CC)(CCC)CC(C)OC(C)=O.CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCCC[N+](CC)(CCC)CCOC(=O)c1ccncc1.CCC[N+](CC)(CCC)CC(C)OC(C)=O.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CC(C)OC(C)=O.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.CF.CF.CF.CF.C[N+](C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C18H30NO2.C17H29N2O2.C17H28NO2.C15H24NO2.C14H30NO2.C13H28NO2.C12H18NO2.C11H24NO2.C8H18NO2.4CH3F/c1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-7-13-19(6-3,12-5-2)14-15-21-17(20)16-8-10-18-11-9-16;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-4-16(5-2,6-3)12-13-18-15(17)14-10-8-7-9-11-14;1-6-9-11-15(8-3,10-7-2)12-13(4)17-14(5)16;1-6-9-14(8-3,10-7-2)11-12(4)16-13(5)15;1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;1-6-12(7-2,8-3)9-10(4)14-11(5)13;1-7(11-8(2)10)6-9(3,4)5;4*1-2/h8-12H,4-7,13-16H2,1-3H3;8-11H,4-7,12-15H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;13H,6-12H2,1-5H3;12H,6-11H2,1-5H3;4-8H,9-10H2,1-3H3;10H,6-9H2,1-5H3;7H,6H2,1-5H3;4*1H3/q9*+1;;;;
InChIKeyGHQXLISHDLCDID-UHFFFAOYSA-N
XLogP25.33
TPSA249.59 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds66
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002296.39
LogP ≤ 525.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane?
The IUPAC name of 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane (CID 158259185) is 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane.
What is the SMILES notation for 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane?
The canonical SMILES for 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane is CC(=O)OC(C)C[N+](C)(C)C.CCCC[N+](CC)(CCC)CC(C)OC(C)=O.CCCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CCCC[N+](CC)(CCC)CCOC(=O)c1ccncc1.CCC[N+](CC)(CCC)CC(C)OC(C)=O.CCC[N+](CC)(CCC)CCOC(=O)c1ccccc1.CC[N+](CC)(CC)CC(C)OC(C)=O.CC[N+](CC)(CC)CCOC(=O)c1ccccc1.CF.CF.CF.CF.C[N+](C)(C)CCOC(=O)c1ccccc1.
What is the InChIKey of 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane?
The InChIKey is GHQXLISHDLCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO2.C17H29N2O2.C17H28NO2.C15H24NO2.C14H30NO2.C13H28NO2.C12H18NO2.C11H24NO2.C8H18NO2.4CH3F/c1-4-7-14-19(6-3,13-5-2)15-16-21-18(20)17-11-9-8-10-12-17;1-4-7-13-19(6-3,12-5-2)14-15-21-17(20)16-8-10-18-11-9-16;1-4-12-18(6-3,13-5-2)14-15-20-17(19)16-10-8-7-9-11-16;1-4-16(5-2,6-3)12-13-18-15(17)14-10-8-7-9-11-14;1-6-9-11-15(8-3,10-7-2)12-13(4)17-14(5)16;1-6-9-14(8-3,10-7-2)11-12(4)16-13(5)15;1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;1-6-12(7-2,8-3)9-10(4)14-11(5)13;1-7(11-8(2)10)6-9(3,4)5;4*1-2/h8-12H,4-7,13-16H2,1-3H3;8-11H,4-7,12-15H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;13H,6-12H2,1-5H3;12H,6-11H2,1-5H3;4-8H,9-10H2,1-3H3;10H,6-9H2,1-5H3;7H,6H2,1-5H3;4*1H3/q9*+1;;;;.
What are the key properties of 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane?
2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane has a molecular weight of 2296.39 g/mol, XLogP of 25.33, 66 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxypropyl-butyl-ethyl-propylazanium;2-acetyloxypropyl-ethyl-dipropylazanium;2-acetyloxypropyl(triethyl)azanium;2-acetyloxypropyl(trimethyl)azanium;2-benzoyloxyethyl-butyl-ethyl-propylazanium;2-benzoyloxyethyl-ethyl-dipropylazanium;2-benzoyloxyethyl(triethyl)azanium;2-benzoyloxyethyl(trimethyl)azanium;butyl-ethyl-propyl-[2-(pyridine-4-carbonyloxy)ethyl]azanium;fluoromethane is sourced from PubChem (CID 158259185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).