acetonitrile;dodecanoate;trimethylazanium

C17H36N2O2 — CID 19102381

IUPACacetonitrile;dodecanoate;trimethylazanium
SMILESCC#N.CCCCCCCCCCCC(=O)[O-].C[NH+](C)C
InChIInChI=1S/C12H24O2.C3H9N.C2H3N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4(2)3;1-2-3/h2-11H2,1H3,(H,13,14);1-3H3;1H3
InChIKeyKPFNLUVDCHBPDY-UHFFFAOYSA-N
MW300.49 g/mol
LogP1.95
Rot. Bonds10

About acetonitrile;dodecanoate;trimethylazanium

acetonitrile;dodecanoate;trimethylazanium (PubChem CID 19102381) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is acetonitrile;dodecanoate;trimethylazanium.

Molecular Properties

Compound Nameacetonitrile;dodecanoate;trimethylazanium
PubChem CID19102381
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Nameacetonitrile;dodecanoate;trimethylazanium
SMILESCC#N.CCCCCCCCCCCC(=O)[O-].C[NH+](C)C
InChIInChI=1S/C12H24O2.C3H9N.C2H3N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4(2)3;1-2-3/h2-11H2,1H3,(H,13,14);1-3H3;1H3
InChIKeyKPFNLUVDCHBPDY-UHFFFAOYSA-N
XLogP1.95
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tris(dodecanoate);neodymium(3+)
CID 15904715
bis(hexadecanoate);iron(2+)
CID 56842415
tetrakis(octadecanoate);thorium(4+)
CID 160802738

Frequently Asked Questions

What is the IUPAC name of acetonitrile;dodecanoate;trimethylazanium?
The IUPAC name of acetonitrile;dodecanoate;trimethylazanium (CID 19102381) is acetonitrile;dodecanoate;trimethylazanium.
What is the SMILES notation for acetonitrile;dodecanoate;trimethylazanium?
The canonical SMILES for acetonitrile;dodecanoate;trimethylazanium is CC#N.CCCCCCCCCCCC(=O)[O-].C[NH+](C)C.
What is the InChIKey of acetonitrile;dodecanoate;trimethylazanium?
The InChIKey is KPFNLUVDCHBPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C3H9N.C2H3N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4(2)3;1-2-3/h2-11H2,1H3,(H,13,14);1-3H3;1H3.
What are the key properties of acetonitrile;dodecanoate;trimethylazanium?
acetonitrile;dodecanoate;trimethylazanium has a molecular weight of 300.49 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;dodecanoate;trimethylazanium is sourced from PubChem (CID 19102381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).