4-methylbenzoate;tetrabutylazanium

C24H43NO2 — CID 66598661

IUPAC4-methylbenzoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H36N.C8H8O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-2-4-7(5-3-6)8(9)10/h5-16H2,1-4H3;2-5H,1H3,(H,9,10)/q+1;/p-1
InChIKeyGZJMTMGZQWJFPM-UHFFFAOYSA-M
MW377.61 g/mol
LogP5.36
Rot. Bonds13

About 4-methylbenzoate;tetrabutylazanium

4-methylbenzoate;tetrabutylazanium (PubChem CID 66598661) has the molecular formula C24H43NO2 and a molecular weight of 377.61 g/mol. Its IUPAC name is 4-methylbenzoate;tetrabutylazanium.

Molecular Properties

Compound Name4-methylbenzoate;tetrabutylazanium
PubChem CID66598661
Molecular FormulaC24H43NO2
Molecular Weight377.61 g/mol
Exact Mass377.33
IUPAC Name4-methylbenzoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H36N.C8H8O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-2-4-7(5-3-6)8(9)10/h5-16H2,1-4H3;2-5H,1H3,(H,9,10)/q+1;/p-1
InChIKeyGZJMTMGZQWJFPM-UHFFFAOYSA-M
XLogP5.36
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
CID 139912052
CID 101317933
CID 101317933
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
bis(tetrabutylazanium);carbonate
CID 14746847
4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium
CID 90892831
4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
CID 139912071
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
CID 159568803
azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate
CID 174634145

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoate;tetrabutylazanium?
The IUPAC name of 4-methylbenzoate;tetrabutylazanium (CID 66598661) is 4-methylbenzoate;tetrabutylazanium.
What is the SMILES notation for 4-methylbenzoate;tetrabutylazanium?
The canonical SMILES for 4-methylbenzoate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzoate;tetrabutylazanium?
The InChIKey is GZJMTMGZQWJFPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C8H8O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-6-2-4-7(5-3-6)8(9)10/h5-16H2,1-4H3;2-5H,1H3,(H,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzoate;tetrabutylazanium?
4-methylbenzoate;tetrabutylazanium has a molecular weight of 377.61 g/mol, XLogP of 5.36, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoate;tetrabutylazanium is sourced from PubChem (CID 66598661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).