2-carboxypropan-2-yl-ethyl-dimethylazanium

C8H18NO2+ — CID 19837484

IUPAC2-carboxypropan-2-yl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-6-9(4,5)8(2,3)7(10)11/h6H2,1-5H3/p+1
InChIKeyOYVPLYSIILBOBT-UHFFFAOYSA-O
MW160.24 g/mol
LogP0.95
Rot. Bonds3

About 2-carboxypropan-2-yl-ethyl-dimethylazanium

2-carboxypropan-2-yl-ethyl-dimethylazanium (PubChem CID 19837484) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-carboxypropan-2-yl-ethyl-dimethylazanium.

Molecular Properties

Compound Name2-carboxypropan-2-yl-ethyl-dimethylazanium
PubChem CID19837484
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name2-carboxypropan-2-yl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C8H17NO2/c1-6-9(4,5)8(2,3)7(10)11/h6H2,1-5H3/p+1
InChIKeyOYVPLYSIILBOBT-UHFFFAOYSA-O
XLogP0.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carboxypropan-2-yl-ethyl-dimethylazanium?
The IUPAC name of 2-carboxypropan-2-yl-ethyl-dimethylazanium (CID 19837484) is 2-carboxypropan-2-yl-ethyl-dimethylazanium.
What is the SMILES notation for 2-carboxypropan-2-yl-ethyl-dimethylazanium?
The canonical SMILES for 2-carboxypropan-2-yl-ethyl-dimethylazanium is CC[N+](C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-carboxypropan-2-yl-ethyl-dimethylazanium?
The InChIKey is OYVPLYSIILBOBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO2/c1-6-9(4,5)8(2,3)7(10)11/h6H2,1-5H3/p+1.
What are the key properties of 2-carboxypropan-2-yl-ethyl-dimethylazanium?
2-carboxypropan-2-yl-ethyl-dimethylazanium has a molecular weight of 160.24 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypropan-2-yl-ethyl-dimethylazanium is sourced from PubChem (CID 19837484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).