bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate

C52H96N2O4 — CID 139956741

IUPACbis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCN(CCCCCCCCC)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C52H96N2O4/c1-5-9-13-17-21-25-31-41-53(42-32-26-22-18-14-10-6-2)45-35-37-47-57-51(55)49-39-29-30-40-50(49)52(56)58-48-38-36-46-54(43-33-27-23-19-15-11-7-3)44-34-28-24-20-16-12-8-4/h29-30,39-40H,5-28,31-38,41-48H2,1-4H3
InChIKeyIXGPFJJGLCCYIR-UHFFFAOYSA-N
MW813.35 g/mol
LogP15.17
Rot. Bonds44

About bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate

bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate (PubChem CID 139956741) has the molecular formula C52H96N2O4 and a molecular weight of 813.35 g/mol. Its IUPAC name is bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
PubChem CID139956741
Molecular FormulaC52H96N2O4
Molecular Weight813.35 g/mol
Exact Mass812.74
IUPAC Namebis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCN(CCCCCCCCC)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C52H96N2O4/c1-5-9-13-17-21-25-31-41-53(42-32-26-22-18-14-10-6-2)45-35-37-47-57-51(55)49-39-29-30-40-50(49)52(56)58-48-38-36-46-54(43-33-27-23-19-15-11-7-3)44-34-28-24-20-16-12-8-4/h29-30,39-40H,5-28,31-38,41-48H2,1-4H3
InChIKeyIXGPFJJGLCCYIR-UHFFFAOYSA-N
XLogP15.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.35
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953324
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate (CID 139956741) is bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate is CCCCCCCCCN(CCCCCCCCC)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate?
The InChIKey is IXGPFJJGLCCYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96N2O4/c1-5-9-13-17-21-25-31-41-53(42-32-26-22-18-14-10-6-2)45-35-37-47-57-51(55)49-39-29-30-40-50(49)52(56)58-48-38-36-46-54(43-33-27-23-19-15-11-7-3)44-34-28-24-20-16-12-8-4/h29-30,39-40H,5-28,31-38,41-48H2,1-4H3.
What are the key properties of bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate?
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate has a molecular weight of 813.35 g/mol, XLogP of 15.17, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 139956741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).