benzene-1,3,5-tricarboxylic acid;tetrapropylazanium

C21H34NO6+ — CID 175590063

IUPACbenzene-1,3,5-tricarboxylic acid;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H28N.C9H6O6/c1-5-9-13(10-6-2,11-7-3)12-8-4;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h5-12H2,1-4H3;1-3H,(H,10,11)(H,12,13)(H,14,15)/q+1;
InChIKeyRDMDBEYMRUHTFO-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.22
Rot. Bonds11

About benzene-1,3,5-tricarboxylic acid;tetrapropylazanium

benzene-1,3,5-tricarboxylic acid;tetrapropylazanium (PubChem CID 175590063) has the molecular formula C21H34NO6+ and a molecular weight of 396.50 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;tetrapropylazanium.

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;tetrapropylazanium
PubChem CID175590063
Molecular FormulaC21H34NO6+
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Namebenzene-1,3,5-tricarboxylic acid;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H28N.C9H6O6/c1-5-9-13(10-6-2,11-7-3)12-8-4;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h5-12H2,1-4H3;1-3H,(H,10,11)(H,12,13)(H,14,15)/q+1;
InChIKeyRDMDBEYMRUHTFO-UHFFFAOYSA-N
XLogP4.22
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-1,3,5-tricarboxylic acid;tetrapropylazanium?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;tetrapropylazanium (CID 175590063) is benzene-1,3,5-tricarboxylic acid;tetrapropylazanium.
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;tetrapropylazanium?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;tetrapropylazanium?
The InChIKey is RDMDBEYMRUHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N.C9H6O6/c1-5-9-13(10-6-2,11-7-3)12-8-4;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h5-12H2,1-4H3;1-3H,(H,10,11)(H,12,13)(H,14,15)/q+1;.
What are the key properties of benzene-1,3,5-tricarboxylic acid;tetrapropylazanium?
benzene-1,3,5-tricarboxylic acid;tetrapropylazanium has a molecular weight of 396.50 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;tetrapropylazanium is sourced from PubChem (CID 175590063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).