bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate

C36H64N2O4 — CID 139956457

IUPACbis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
SMILESCCCCCCN(CCCCCC)CCOC(=O)c1ccccc1C(=O)OCCN(CCCCCC)CCCCCC
InChIInChI=1S/C36H64N2O4/c1-5-9-13-19-25-37(26-20-14-10-6-2)29-31-41-35(39)33-23-17-18-24-34(33)36(40)42-32-30-38(27-21-15-11-7-3)28-22-16-12-8-4/h17-18,23-24H,5-16,19-22,25-32H2,1-4H3
InChIKeyDGCUBTPFGXGLKN-UHFFFAOYSA-N
MW588.92 g/mol
LogP8.93
Rot. Bonds28

About bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate

bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate (PubChem CID 139956457) has the molecular formula C36H64N2O4 and a molecular weight of 588.92 g/mol. Its IUPAC name is bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
PubChem CID139956457
Molecular FormulaC36H64N2O4
Molecular Weight588.92 g/mol
Exact Mass588.49
IUPAC Namebis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
SMILESCCCCCCN(CCCCCC)CCOC(=O)c1ccccc1C(=O)OCCN(CCCCCC)CCCCCC
InChIInChI=1S/C36H64N2O4/c1-5-9-13-19-25-37(26-20-14-10-6-2)29-31-41-35(39)33-23-17-18-24-34(33)36(40)42-32-30-38(27-21-15-11-7-3)28-22-16-12-8-4/h17-18,23-24H,5-16,19-22,25-32H2,1-4H3
InChIKeyDGCUBTPFGXGLKN-UHFFFAOYSA-N
XLogP8.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.92
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
bis[4-[ethyl(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
bis[4-[ethyl(tetradecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953663
bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953212
bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953324
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate (CID 139956457) is bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate is CCCCCCN(CCCCCC)CCOC(=O)c1ccccc1C(=O)OCCN(CCCCCC)CCCCCC.
What is the InChIKey of bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate?
The InChIKey is DGCUBTPFGXGLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N2O4/c1-5-9-13-19-25-37(26-20-14-10-6-2)29-31-41-35(39)33-23-17-18-24-34(33)36(40)42-32-30-38(27-21-15-11-7-3)28-22-16-12-8-4/h17-18,23-24H,5-16,19-22,25-32H2,1-4H3.
What are the key properties of bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate?
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate has a molecular weight of 588.92 g/mol, XLogP of 8.93, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 139956457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).