ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium

C14H28NO2P+2 — CID 160932383

IUPACethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium
SMILESCC.COC(=O)c1cccc[n+]1C.C[P+](C)(C)C
InChIInChI=1S/C8H10NO2.C4H12P.C2H6/c1-9-6-4-3-5-7(9)8(10)11-2;1-5(2,3)4;1-2/h3-6H,1-2H3;1-4H3;1-2H3/q2*+1;
InChIKeyVCLFJJSVLFMSSL-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.85
Rot. Bonds1

About ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium

ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium (PubChem CID 160932383) has the molecular formula C14H28NO2P+2 and a molecular weight of 273.36 g/mol. Its IUPAC name is ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium.

Molecular Properties

Compound Nameethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium
PubChem CID160932383
Molecular FormulaC14H28NO2P+2
Molecular Weight273.36 g/mol
Exact Mass273.18
IUPAC Nameethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium
SMILESCC.COC(=O)c1cccc[n+]1C.C[P+](C)(C)C
InChIInChI=1S/C8H10NO2.C4H12P.C2H6/c1-9-6-4-3-5-7(9)8(10)11-2;1-5(2,3)4;1-2/h3-6H,1-2H3;1-4H3;1-2H3/q2*+1;
InChIKeyVCLFJJSVLFMSSL-UHFFFAOYSA-N
XLogP2.85
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(bromomethyl)pyridin-1-ium-2-carboxylate
CID 840352
methyl 3-[hydroxy-(1-methylpyridin-1-ium-2-yl)methyl]-1H-indole-2-carboxylate
CID 5186606
methyl 1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyridin-1-ium-2-carboxylate
CID 176787511
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethane;methoxymethane;methyl benzoate
CID 90999424
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
(2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride
CID 158479221
methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate
CID 18002468
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium?
The IUPAC name of ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium (CID 160932383) is ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium.
What is the SMILES notation for ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium?
The canonical SMILES for ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium is CC.COC(=O)c1cccc[n+]1C.C[P+](C)(C)C.
What is the InChIKey of ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium?
The InChIKey is VCLFJJSVLFMSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO2.C4H12P.C2H6/c1-9-6-4-3-5-7(9)8(10)11-2;1-5(2,3)4;1-2/h3-6H,1-2H3;1-4H3;1-2H3/q2*+1;.
What are the key properties of ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium?
ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium has a molecular weight of 273.36 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-methylpyridin-1-ium-2-carboxylate;tetramethylphosphanium is sourced from PubChem (CID 160932383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).