bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate

C34H60N2O4 — CID 139953383

IUPACbis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCN(CC)COC(=O)c1ccccc1C(=O)OCN(CC)CCCCCCCCCC
InChIInChI=1S/C34H60N2O4/c1-5-9-11-13-15-17-19-23-27-35(7-3)29-39-33(37)31-25-21-22-26-32(31)34(38)40-30-36(8-4)28-24-20-18-16-14-12-10-6-2/h21-22,25-26H,5-20,23-24,27-30H2,1-4H3
InChIKeyFYEJKUQPFTZQKS-UHFFFAOYSA-N
MW560.86 g/mol
LogP8.84
Rot. Bonds26

About bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate

bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate (PubChem CID 139953383) has the molecular formula C34H60N2O4 and a molecular weight of 560.86 g/mol. Its IUPAC name is bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate
PubChem CID139953383
Molecular FormulaC34H60N2O4
Molecular Weight560.86 g/mol
Exact Mass560.46
IUPAC Namebis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCN(CC)COC(=O)c1ccccc1C(=O)OCN(CC)CCCCCCCCCC
InChIInChI=1S/C34H60N2O4/c1-5-9-11-13-15-17-19-23-27-35(7-3)29-39-33(37)31-25-21-22-26-32(31)34(38)40-30-36(8-4)28-24-20-18-16-14-12-10-6-2/h21-22,25-26H,5-20,23-24,27-30H2,1-4H3
InChIKeyFYEJKUQPFTZQKS-UHFFFAOYSA-N
XLogP8.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate
CID 139952673
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
bis[3-[methyl(undecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139953596
bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139952628
bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953144

Frequently Asked Questions

What is the IUPAC name of bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate (CID 139953383) is bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate is CCCCCCCCCCN(CC)COC(=O)c1ccccc1C(=O)OCN(CC)CCCCCCCCCC.
What is the InChIKey of bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate?
The InChIKey is FYEJKUQPFTZQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O4/c1-5-9-11-13-15-17-19-23-27-35(7-3)29-39-33(37)31-25-21-22-26-32(31)34(38)40-30-36(8-4)28-24-20-18-16-14-12-10-6-2/h21-22,25-26H,5-20,23-24,27-30H2,1-4H3.
What are the key properties of bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate?
bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate has a molecular weight of 560.86 g/mol, XLogP of 8.84, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[decyl(ethyl)amino]methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 139953383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).