benzene-1,3-dicarboxylic acid;tetrapropylazanium

C20H34NO4+ — CID 66598579

IUPACbenzene-1,3-dicarboxylic acid;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H28N.C8H6O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-12H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;
InChIKeyGLXHLMMDBYTARF-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.53
Rot. Bonds10

About benzene-1,3-dicarboxylic acid;tetrapropylazanium

benzene-1,3-dicarboxylic acid;tetrapropylazanium (PubChem CID 66598579) has the molecular formula C20H34NO4+ and a molecular weight of 352.50 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;tetrapropylazanium.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;tetrapropylazanium
PubChem CID66598579
Molecular FormulaC20H34NO4+
Molecular Weight352.50 g/mol
Exact Mass352.25
IUPAC Namebenzene-1,3-dicarboxylic acid;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H28N.C8H6O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-12H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;
InChIKeyGLXHLMMDBYTARF-UHFFFAOYSA-N
XLogP4.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.53
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;tetrapropylazanium?
The IUPAC name of benzene-1,3-dicarboxylic acid;tetrapropylazanium (CID 66598579) is benzene-1,3-dicarboxylic acid;tetrapropylazanium.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;tetrapropylazanium?
The canonical SMILES for benzene-1,3-dicarboxylic acid;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;tetrapropylazanium?
The InChIKey is GLXHLMMDBYTARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N.C8H6O4/c1-5-9-13(10-6-2,11-7-3)12-8-4;9-7(10)5-2-1-3-6(4-5)8(11)12/h5-12H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q+1;.
What are the key properties of benzene-1,3-dicarboxylic acid;tetrapropylazanium?
benzene-1,3-dicarboxylic acid;tetrapropylazanium has a molecular weight of 352.50 g/mol, XLogP of 4.53, 10 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;tetrapropylazanium is sourced from PubChem (CID 66598579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).