bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate

C44H80N2O4 — CID 139953595

IUPACbis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCN(CC)CCCOC(=O)c1ccc(C(=O)OCCCN(CC)CCCCCCCCCCCCC)cc1
InChIInChI=1S/C44H80N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-35-45(7-3)37-29-39-49-43(47)41-31-33-42(34-32-41)44(48)50-40-30-38-46(8-4)36-28-26-24-22-20-18-16-14-12-10-6-2/h31-34H,5-30,35-40H2,1-4H3
InChIKeyDZDRIMQGTKOGST-UHFFFAOYSA-N
MW701.13 g/mol
LogP12.05
Rot. Bonds36

About bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate

bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate (PubChem CID 139953595) has the molecular formula C44H80N2O4 and a molecular weight of 701.13 g/mol. Its IUPAC name is bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
PubChem CID139953595
Molecular FormulaC44H80N2O4
Molecular Weight701.13 g/mol
Exact Mass700.61
IUPAC Namebis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCN(CC)CCCOC(=O)c1ccc(C(=O)OCCCN(CC)CCCCCCCCCCCCC)cc1
InChIInChI=1S/C44H80N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-35-45(7-3)37-29-39-49-43(47)41-31-33-42(34-32-41)44(48)50-40-30-38-46(8-4)36-28-26-24-22-20-18-16-14-12-10-6-2/h31-34H,5-30,35-40H2,1-4H3
InChIKeyDZDRIMQGTKOGST-UHFFFAOYSA-N
XLogP12.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 512.05
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[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
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
bis[4-[ethyl(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080

Frequently Asked Questions

What is the IUPAC name of bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate (CID 139953595) is bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate is CCCCCCCCCCCCCN(CC)CCCOC(=O)c1ccc(C(=O)OCCCN(CC)CCCCCCCCCCCCC)cc1.
What is the InChIKey of bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate?
The InChIKey is DZDRIMQGTKOGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-35-45(7-3)37-29-39-49-43(47)41-31-33-42(34-32-41)44(48)50-40-30-38-46(8-4)36-28-26-24-22-20-18-16-14-12-10-6-2/h31-34H,5-30,35-40H2,1-4H3.
What are the key properties of bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate?
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate has a molecular weight of 701.13 g/mol, XLogP of 12.05, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 139953595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).