2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium

C14H30NO5+ — CID 89022573

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CC(O)CC(O)O
InChIInChI=1S/C14H30NO5/c1-6-14(2,3)13(19)20-8-7-15(4,5)10-11(16)9-12(17)18/h11-12,16-18H,6-10H2,1-5H3/q+1
InChIKeyKQCWGTIBEYOKHR-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.10
Rot. Bonds9

About 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium

2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium (PubChem CID 89022573) has the molecular formula C14H30NO5+ and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium
PubChem CID89022573
Molecular FormulaC14H30NO5+
Molecular Weight292.40 g/mol
Exact Mass292.21
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CC(O)CC(O)O
InChIInChI=1S/C14H30NO5/c1-6-14(2,3)13(19)20-8-7-15(4,5)10-11(16)9-12(17)18/h11-12,16-18H,6-10H2,1-5H3/q+1
InChIKeyKQCWGTIBEYOKHR-UHFFFAOYSA-N
XLogP0.10
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium (CID 89022573) is 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium is CCC(C)(C)C(=O)OCC[N+](C)(C)CC(O)CC(O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium?
The InChIKey is KQCWGTIBEYOKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO5/c1-6-14(2,3)13(19)20-8-7-15(4,5)10-11(16)9-12(17)18/h11-12,16-18H,6-10H2,1-5H3/q+1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium?
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium has a molecular weight of 292.40 g/mol, XLogP of 0.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2,4,4-trihydroxybutyl)azanium is sourced from PubChem (CID 89022573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).