2-methoxycarbonylphenolate;tetrabutylazanium

C24H43NO3 — CID 67244216

IUPAC2-methoxycarbonylphenolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COC(=O)c1ccccc1[O-]
InChIInChI=1S/C16H36N.C8H8O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11-8(10)6-4-2-3-5-7(6)9/h5-16H2,1-4H3;2-5,9H,1H3/q+1;/p-1
InChIKeyBMPUZCYEXQPLBJ-UHFFFAOYSA-M
MW393.61 g/mol
LogP5.55
Rot. Bonds13

About 2-methoxycarbonylphenolate;tetrabutylazanium

2-methoxycarbonylphenolate;tetrabutylazanium (PubChem CID 67244216) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is 2-methoxycarbonylphenolate;tetrabutylazanium.

Molecular Properties

Compound Name2-methoxycarbonylphenolate;tetrabutylazanium
PubChem CID67244216
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Name2-methoxycarbonylphenolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COC(=O)c1ccccc1[O-]
InChIInChI=1S/C16H36N.C8H8O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11-8(10)6-4-2-3-5-7(6)9/h5-16H2,1-4H3;2-5,9H,1H3/q+1;/p-1
InChIKeyBMPUZCYEXQPLBJ-UHFFFAOYSA-M
XLogP5.55
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(dipentyl)azaniumyl]carbonylphenolate
CID 153435155
sodium 2-butoxycarbonylphenolate
CID 101317857
1-O-methyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6424480
2-iodobenzoate;tetrabutylazanium
CID 156506348
2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium
CID 139704007
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide
CID 138399033
2-sulfanylbenzoic acid;tetrabutylazanium
CID 174440001
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-oxohexyl)benzoate
CID 11128232
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
CID 69347362

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylphenolate;tetrabutylazanium?
The IUPAC name of 2-methoxycarbonylphenolate;tetrabutylazanium (CID 67244216) is 2-methoxycarbonylphenolate;tetrabutylazanium.
What is the SMILES notation for 2-methoxycarbonylphenolate;tetrabutylazanium?
The canonical SMILES for 2-methoxycarbonylphenolate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.COC(=O)c1ccccc1[O-].
What is the InChIKey of 2-methoxycarbonylphenolate;tetrabutylazanium?
The InChIKey is BMPUZCYEXQPLBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C8H8O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11-8(10)6-4-2-3-5-7(6)9/h5-16H2,1-4H3;2-5,9H,1H3/q+1;/p-1.
What are the key properties of 2-methoxycarbonylphenolate;tetrabutylazanium?
2-methoxycarbonylphenolate;tetrabutylazanium has a molecular weight of 393.61 g/mol, XLogP of 5.55, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylphenolate;tetrabutylazanium is sourced from PubChem (CID 67244216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).