3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium

C14H30NO3+ — CID 59824605

IUPAC3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium
SMILESCCC(C)(C)C(=O)OCCC[N+](C)(C)CCOC
InChIInChI=1S/C14H30NO3/c1-7-14(2,3)13(16)18-11-8-9-15(4,5)10-12-17-6/h7-12H2,1-6H3/q+1
InChIKeyXMJOXKIJZMEEJA-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.08
Rot. Bonds9

About 3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium

3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium (PubChem CID 59824605) has the molecular formula C14H30NO3+ and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium
PubChem CID59824605
Molecular FormulaC14H30NO3+
Molecular Weight260.40 g/mol
Exact Mass260.22
IUPAC Name3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium
SMILESCCC(C)(C)C(=O)OCCC[N+](C)(C)CCOC
InChIInChI=1S/C14H30NO3/c1-7-14(2,3)13(16)18-11-8-9-15(4,5)10-12-17-6/h7-12H2,1-6H3/q+1
InChIKeyXMJOXKIJZMEEJA-UHFFFAOYSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium?
The IUPAC name of 3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium (CID 59824605) is 3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium.
What is the SMILES notation for 3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium?
The canonical SMILES for 3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium is CCC(C)(C)C(=O)OCCC[N+](C)(C)CCOC.
What is the InChIKey of 3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium?
The InChIKey is XMJOXKIJZMEEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO3/c1-7-14(2,3)13(16)18-11-8-9-15(4,5)10-12-17-6/h7-12H2,1-6H3/q+1.
What are the key properties of 3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium?
3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium has a molecular weight of 260.40 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoyloxy)propyl-(2-methoxyethyl)-dimethylazanium is sourced from PubChem (CID 59824605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).