bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate

C42H76N2O4 — CID 139952628

IUPACbis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCN(C)CCCOC(=O)c1ccccc1C(=O)OCCCN(C)CCCCCCCCCCCCC
InChIInChI=1S/C42H76N2O4/c1-5-7-9-11-13-15-17-19-21-23-27-33-43(3)35-29-37-47-41(45)39-31-25-26-32-40(39)42(46)48-38-30-36-44(4)34-28-24-22-20-18-16-14-12-10-8-6-2/h25-26,31-32H,5-24,27-30,33-38H2,1-4H3
InChIKeyJVAPHHXTPBLGDP-UHFFFAOYSA-N
MW673.08 g/mol
LogP11.27
Rot. Bonds34

About bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate

bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate (PubChem CID 139952628) has the molecular formula C42H76N2O4 and a molecular weight of 673.08 g/mol. Its IUPAC name is bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
PubChem CID139952628
Molecular FormulaC42H76N2O4
Molecular Weight673.08 g/mol
Exact Mass672.58
IUPAC Namebis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCN(C)CCCOC(=O)c1ccccc1C(=O)OCCCN(C)CCCCCCCCCCCCC
InChIInChI=1S/C42H76N2O4/c1-5-7-9-11-13-15-17-19-21-23-27-33-43(3)35-29-37-47-41(45)39-31-25-26-32-40(39)42(46)48-38-30-36-44(4)34-28-24-22-20-18-16-14-12-10-8-6-2/h25-26,31-32H,5-24,27-30,33-38H2,1-4H3
InChIKeyJVAPHHXTPBLGDP-UHFFFAOYSA-N
XLogP11.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.08
LogP ≤ 511.27
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-[methyl(undecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139953596
bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953144
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
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
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate (CID 139952628) is bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate is CCCCCCCCCCCCCN(C)CCCOC(=O)c1ccccc1C(=O)OCCCN(C)CCCCCCCCCCCCC.
What is the InChIKey of bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate?
The InChIKey is JVAPHHXTPBLGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76N2O4/c1-5-7-9-11-13-15-17-19-21-23-27-33-43(3)35-29-37-47-41(45)39-31-25-26-32-40(39)42(46)48-38-30-36-44(4)34-28-24-22-20-18-16-14-12-10-8-6-2/h25-26,31-32H,5-24,27-30,33-38H2,1-4H3.
What are the key properties of bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate?
bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate has a molecular weight of 673.08 g/mol, XLogP of 11.27, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 139952628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).