bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate

C46H84N2O4 — CID 139953212

IUPACbis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCN(CC)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(CC)CCCCCCCCCCCCC
InChIInChI=1S/C46H84N2O4/c1-5-9-11-13-15-17-19-21-23-25-29-37-47(7-3)39-31-33-41-51-45(49)43-35-27-28-36-44(43)46(50)52-42-34-32-40-48(8-4)38-30-26-24-22-20-18-16-14-12-10-6-2/h27-28,35-36H,5-26,29-34,37-42H2,1-4H3
InChIKeyPNJHEQQSYHCVRO-UHFFFAOYSA-N
MW729.19 g/mol
LogP12.83
Rot. Bonds38

About bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate

bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate (PubChem CID 139953212) has the molecular formula C46H84N2O4 and a molecular weight of 729.19 g/mol. Its IUPAC name is bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
PubChem CID139953212
Molecular FormulaC46H84N2O4
Molecular Weight729.19 g/mol
Exact Mass728.64
IUPAC Namebis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCN(CC)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(CC)CCCCCCCCCCCCC
InChIInChI=1S/C46H84N2O4/c1-5-9-11-13-15-17-19-21-23-25-29-37-47(7-3)39-31-33-41-51-45(49)43-35-27-28-36-44(43)46(50)52-42-34-32-40-48(8-4)38-30-26-24-22-20-18-16-14-12-10-6-2/h27-28,35-36H,5-26,29-34,37-42H2,1-4H3
InChIKeyPNJHEQQSYHCVRO-UHFFFAOYSA-N
XLogP12.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.19
LogP ≤ 512.83
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(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953324
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
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
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
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

Frequently Asked Questions

What is the IUPAC name of bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate (CID 139953212) is bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate is CCCCCCCCCCCCCN(CC)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(CC)CCCCCCCCCCCCC.
What is the InChIKey of bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate?
The InChIKey is PNJHEQQSYHCVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N2O4/c1-5-9-11-13-15-17-19-21-23-25-29-37-47(7-3)39-31-33-41-51-45(49)43-35-27-28-36-44(43)46(50)52-42-34-32-40-48(8-4)38-30-26-24-22-20-18-16-14-12-10-6-2/h27-28,35-36H,5-26,29-34,37-42H2,1-4H3.
What are the key properties of bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate?
bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate has a molecular weight of 729.19 g/mol, XLogP of 12.83, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 139953212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).