methyl N-methylcarbamate;tributyl(methyl)azanium

C16H37N2O2+ — CID 137357212

IUPACmethyl N-methylcarbamate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CNC(=O)OC
InChIInChI=1S/C13H30N.C3H7NO2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-4-3(5)6-2/h5-13H2,1-4H3;1-2H3,(H,4,5)/q+1;
InChIKeyWDEOCDYSKNXONL-UHFFFAOYSA-N
MW289.48 g/mol
LogP3.81
Rot. Bonds9

About methyl N-methylcarbamate;tributyl(methyl)azanium

methyl N-methylcarbamate;tributyl(methyl)azanium (PubChem CID 137357212) has the molecular formula C16H37N2O2+ and a molecular weight of 289.48 g/mol. Its IUPAC name is methyl N-methylcarbamate;tributyl(methyl)azanium.

Molecular Properties

Compound Namemethyl N-methylcarbamate;tributyl(methyl)azanium
PubChem CID137357212
Molecular FormulaC16H37N2O2+
Molecular Weight289.48 g/mol
Exact Mass289.28
IUPAC Namemethyl N-methylcarbamate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CNC(=O)OC
InChIInChI=1S/C13H30N.C3H7NO2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-4-3(5)6-2/h5-13H2,1-4H3;1-2H3,(H,4,5)/q+1;
InChIKeyWDEOCDYSKNXONL-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 methyl N-methylcarbamate;tributyl(methyl)azanium?
The IUPAC name of methyl N-methylcarbamate;tributyl(methyl)azanium (CID 137357212) is methyl N-methylcarbamate;tributyl(methyl)azanium.
What is the SMILES notation for methyl N-methylcarbamate;tributyl(methyl)azanium?
The canonical SMILES for methyl N-methylcarbamate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.CNC(=O)OC.
What is the InChIKey of methyl N-methylcarbamate;tributyl(methyl)azanium?
The InChIKey is WDEOCDYSKNXONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N.C3H7NO2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-4-3(5)6-2/h5-13H2,1-4H3;1-2H3,(H,4,5)/q+1;.
What are the key properties of methyl N-methylcarbamate;tributyl(methyl)azanium?
methyl N-methylcarbamate;tributyl(methyl)azanium has a molecular weight of 289.48 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methylcarbamate;tributyl(methyl)azanium is sourced from PubChem (CID 137357212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).