benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)

C24H44N2O6 — CID 70496008

IUPACbenzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)
SMILESCC[N+](CC)(CC)CCO.CC[N+](CC)(CC)CCO.O=C([O-])c1cccc(C(=O)[O-])c1
InChIInChI=1S/2C8H20NO.C8H6O4/c2*1-4-9(5-2,6-3)7-8-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*10H,4-8H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyRXEIIQIFBKUJGG-UHFFFAOYSA-L
MW456.62 g/mol
LogP0.12
Rot. Bonds12

About benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)

benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium) (PubChem CID 70496008) has the molecular formula C24H44N2O6 and a molecular weight of 456.62 g/mol. Its IUPAC name is benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium).

Molecular Properties

Compound Namebenzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)
PubChem CID70496008
Molecular FormulaC24H44N2O6
Molecular Weight456.62 g/mol
Exact Mass456.32
IUPAC Namebenzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)
SMILESCC[N+](CC)(CC)CCO.CC[N+](CC)(CC)CCO.O=C([O-])c1cccc(C(=O)[O-])c1
InChIInChI=1S/2C8H20NO.C8H6O4/c2*1-4-9(5-2,6-3)7-8-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*10H,4-8H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2
InChIKeyRXEIIQIFBKUJGG-UHFFFAOYSA-L
XLogP0.12
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)?
The IUPAC name of benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium) (CID 70496008) is benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium).
What is the SMILES notation for benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)?
The canonical SMILES for benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium) is CC[N+](CC)(CC)CCO.CC[N+](CC)(CC)CCO.O=C([O-])c1cccc(C(=O)[O-])c1.
What is the InChIKey of benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)?
The InChIKey is RXEIIQIFBKUJGG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H20NO.C8H6O4/c2*1-4-9(5-2,6-3)7-8-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*10H,4-8H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2.
What are the key properties of benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium)?
benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium) has a molecular weight of 456.62 g/mol, XLogP of 0.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylate;bis(triethyl(2-hydroxyethyl)azanium) is sourced from PubChem (CID 70496008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).