2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium

C25H52N4O6+2 — CID 159924907

IUPAC2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium
SMILESC.C=CC(=O)OCC[N+](C)(C)C.C=CC(N)=O.CCC(CC(C)C(N)=O)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C13H26N2O3.C8H16NO2.C3H5NO.CH4/c1-6-11(9-10(2)12(14)16)13(17)18-8-7-15(3,4)5;1-5-8(10)11-7-6-9(2,3)4;1-2-3(4)5;/h10-11H,6-9H2,1-5H3,(H-,14,16);5H,1,6-7H2,2-4H3;2H,1H2,(H2,4,5);1H4/q;+1;;/p+1
InChIKeyNYWPZZFNDNDFGR-UHFFFAOYSA-O
MW504.71 g/mol
LogP1.49
Rot. Bonds13

About 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium

2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium (PubChem CID 159924907) has the molecular formula C25H52N4O6+2 and a molecular weight of 504.71 g/mol. Its IUPAC name is 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Name2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium
PubChem CID159924907
Molecular FormulaC25H52N4O6+2
Molecular Weight504.71 g/mol
Exact Mass504.39
IUPAC Name2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium
SMILESC.C=CC(=O)OCC[N+](C)(C)C.C=CC(N)=O.CCC(CC(C)C(N)=O)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C13H26N2O3.C8H16NO2.C3H5NO.CH4/c1-6-11(9-10(2)12(14)16)13(17)18-8-7-15(3,4)5;1-5-8(10)11-7-6-9(2,3)4;1-2-3(4)5;/h10-11H,6-9H2,1-5H3,(H-,14,16);5H,1,6-7H2,2-4H3;2H,1H2,(H2,4,5);1H4/q;+1;;/p+1
InChIKeyNYWPZZFNDNDFGR-UHFFFAOYSA-O
XLogP1.49
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride
CID 91142692
sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
CID 172833896
trimethyl-[2-(2-prop-2-enoyloxyethoxyphosphanyloxy)ethyl]azanium
CID 16686360
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium
CID 162495521
ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 86070106
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 141387980
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium
CID 175228586

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium?
The IUPAC name of 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium (CID 159924907) is 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium is C.C=CC(=O)OCC[N+](C)(C)C.C=CC(N)=O.CCC(CC(C)C(N)=O)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium?
The InChIKey is NYWPZZFNDNDFGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O3.C8H16NO2.C3H5NO.CH4/c1-6-11(9-10(2)12(14)16)13(17)18-8-7-15(3,4)5;1-5-8(10)11-7-6-9(2,3)4;1-2-3(4)5;/h10-11H,6-9H2,1-5H3,(H-,14,16);5H,1,6-7H2,2-4H3;2H,1H2,(H2,4,5);1H4/q;+1;;/p+1.
What are the key properties of 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium?
2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium has a molecular weight of 504.71 g/mol, XLogP of 1.49, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 159924907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).