2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide

C20H42N2O5 — CID 91448235

IUPAC2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
SMILESCCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCC[N+](C)(C)[O-]
InChIInChI=1S/C10H21NO3.C10H21NO2/c1-6-10(2,3)9(12)14-8-7-11(4,5)13;1-6-10(2,3)9(12)13-8-7-11(4)5/h6-8H2,1-5H3;6-8H2,1-5H3
InChIKeyDSHLDYTWJMROOW-UHFFFAOYSA-N
MW390.57 g/mol
LogP3.07
Rot. Bonds10

About 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide

2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide (PubChem CID 91448235) has the molecular formula C20H42N2O5 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
PubChem CID91448235
Molecular FormulaC20H42N2O5
Molecular Weight390.57 g/mol
Exact Mass390.31
IUPAC Name2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
SMILESCCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCC[N+](C)(C)[O-]
InChIInChI=1S/C10H21NO3.C10H21NO2/c1-6-10(2,3)9(12)14-8-7-11(4,5)13;1-6-10(2,3)9(12)13-8-7-11(4)5/h6-8H2,1-5H3;6-8H2,1-5H3
InChIKeyDSHLDYTWJMROOW-UHFFFAOYSA-N
XLogP3.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide?
The IUPAC name of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide (CID 91448235) is 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide is CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCC[N+](C)(C)[O-].
What is the InChIKey of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide?
The InChIKey is DSHLDYTWJMROOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3.C10H21NO2/c1-6-10(2,3)9(12)14-8-7-11(4,5)13;1-6-10(2,3)9(12)13-8-7-11(4)5/h6-8H2,1-5H3;6-8H2,1-5H3.
What are the key properties of 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide?
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide has a molecular weight of 390.57 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide is sourced from PubChem (CID 91448235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).