benzene-1,3-dicarboxylic acid;tetrabutylazanium

C24H42NO4+ — CID 66598965

IUPACbenzene-1,3-dicarboxylic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H36N.C8H6O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;
InChIKeyRCZMXFQVIKFYKT-UHFFFAOYSA-N
MW408.60 g/mol
LogP6.09
Rot. Bonds14

About benzene-1,3-dicarboxylic acid;tetrabutylazanium

benzene-1,3-dicarboxylic acid;tetrabutylazanium (PubChem CID 66598965) has the molecular formula C24H42NO4+ and a molecular weight of 408.60 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;tetrabutylazanium.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;tetrabutylazanium
PubChem CID66598965
Molecular FormulaC24H42NO4+
Molecular Weight408.60 g/mol
Exact Mass408.31
IUPAC Namebenzene-1,3-dicarboxylic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H36N.C8H6O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;
InChIKeyRCZMXFQVIKFYKT-UHFFFAOYSA-N
XLogP6.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 56.09
H-Bond Donors ≤ 52
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 benzene-1,3-dicarboxylic acid;tetrabutylazanium?
The IUPAC name of benzene-1,3-dicarboxylic acid;tetrabutylazanium (CID 66598965) is benzene-1,3-dicarboxylic acid;tetrabutylazanium.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;tetrabutylazanium?
The canonical SMILES for benzene-1,3-dicarboxylic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;tetrabutylazanium?
The InChIKey is RCZMXFQVIKFYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C8H6O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-16H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;.
What are the key properties of benzene-1,3-dicarboxylic acid;tetrabutylazanium?
benzene-1,3-dicarboxylic acid;tetrabutylazanium has a molecular weight of 408.60 g/mol, XLogP of 6.09, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;tetrabutylazanium is sourced from PubChem (CID 66598965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).