bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate

C34H60N2O4 — CID 139953722

IUPACbis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCN(C)CCOC(=O)c1cccc(C(=O)OCCN(C)CCCCCCCCCC)c1
InChIInChI=1S/C34H60N2O4/c1-5-7-9-11-13-15-17-19-24-35(3)26-28-39-33(37)31-22-21-23-32(30-31)34(38)40-29-27-36(4)25-20-18-16-14-12-10-8-6-2/h21-23,30H,5-20,24-29H2,1-4H3
InChIKeyUDSJHNRKQDZCFQ-UHFFFAOYSA-N
MW560.86 g/mol
LogP8.15
Rot. Bonds26

About bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate

bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate (PubChem CID 139953722) has the molecular formula C34H60N2O4 and a molecular weight of 560.86 g/mol. Its IUPAC name is bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
PubChem CID139953722
Molecular FormulaC34H60N2O4
Molecular Weight560.86 g/mol
Exact Mass560.46
IUPAC Namebis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCN(C)CCOC(=O)c1cccc(C(=O)OCCN(C)CCCCCCCCCC)c1
InChIInChI=1S/C34H60N2O4/c1-5-7-9-11-13-15-17-19-24-35(3)26-28-39-33(37)31-22-21-23-32(30-31)34(38)40-29-27-36(4)25-20-18-16-14-12-10-8-6-2/h21-23,30H,5-20,24-29H2,1-4H3
InChIKeyUDSJHNRKQDZCFQ-UHFFFAOYSA-N
XLogP8.15
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 ≤ 58.15
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

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate
CID 139952673
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
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964

Frequently Asked Questions

What is the IUPAC name of bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate (CID 139953722) is bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate is CCCCCCCCCCN(C)CCOC(=O)c1cccc(C(=O)OCCN(C)CCCCCCCCCC)c1.
What is the InChIKey of bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate?
The InChIKey is UDSJHNRKQDZCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O4/c1-5-7-9-11-13-15-17-19-24-35(3)26-28-39-33(37)31-22-21-23-32(30-31)34(38)40-29-27-36(4)25-20-18-16-14-12-10-8-6-2/h21-23,30H,5-20,24-29H2,1-4H3.
What are the key properties of bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate?
bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate has a molecular weight of 560.86 g/mol, XLogP of 8.15, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 139953722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).