3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium

C14H28NO5+ — CID 58311960

IUPAC3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCOCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C14H28NO5/c1-12(16)20-11-14(2,10-18-6)13(17)19-9-7-8-15(3,4)5/h7-11H2,1-6H3/q+1
InChIKeyXBNUUEAHJCHKRE-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.84
Rot. Bonds9

About 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium

3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium (PubChem CID 58311960) has the molecular formula C14H28NO5+ and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium
PubChem CID58311960
Molecular FormulaC14H28NO5+
Molecular Weight290.38 g/mol
Exact Mass290.20
IUPAC Name3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCOCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C14H28NO5/c1-12(16)20-11-14(2,10-18-6)13(17)19-9-7-8-15(3,4)5/h7-11H2,1-6H3/q+1
InChIKeyXBNUUEAHJCHKRE-UHFFFAOYSA-N
XLogP0.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium (CID 58311960) is 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium is COCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C.
What is the InChIKey of 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
The InChIKey is XBNUUEAHJCHKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO5/c1-12(16)20-11-14(2,10-18-6)13(17)19-9-7-8-15(3,4)5/h7-11H2,1-6H3/q+1.
What are the key properties of 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium has a molecular weight of 290.38 g/mol, XLogP of 0.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxypropyl-trimethylazanium is sourced from PubChem (CID 58311960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).