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

C15H28NO6+ — CID 88981219

IUPAC3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C15H28NO6/c1-12(17)21-10-15(3,11-22-13(2)18)14(19)20-9-7-8-16(4,5)6/h7-11H2,1-6H3/q+1
InChIKeyNQKHJHJIPLKTHF-UHFFFAOYSA-N
MW318.39 g/mol
LogP0.76
Rot. Bonds9

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

3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium (PubChem CID 88981219) has the molecular formula C15H28NO6+ and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium
PubChem CID88981219
Molecular FormulaC15H28NO6+
Molecular Weight318.39 g/mol
Exact Mass318.19
IUPAC Name3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C15H28NO6/c1-12(17)21-10-15(3,11-22-13(2)18)14(19)20-9-7-8-16(4,5)6/h7-11H2,1-6H3/q+1
InChIKeyNQKHJHJIPLKTHF-UHFFFAOYSA-N
XLogP0.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium (CID 88981219) is 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium is CC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C.
What is the InChIKey of 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium?
The InChIKey is NQKHJHJIPLKTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28NO6/c1-12(17)21-10-15(3,11-22-13(2)18)14(19)20-9-7-8-16(4,5)6/h7-11H2,1-6H3/q+1.
What are the key properties of 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium?
3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium has a molecular weight of 318.39 g/mol, XLogP of 0.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium is sourced from PubChem (CID 88981219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).