bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate

C50H92N2O4 — CID 139953144

IUPACbis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCN(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H92N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-51(3)43-35-37-45-55-49(53)47-39-31-32-40-48(47)50(54)56-46-38-36-44-52(4)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-32,39-40H,5-30,33-38,41-46H2,1-4H3
InChIKeyNLOVCEQENCJFIR-UHFFFAOYSA-N
MW785.30 g/mol
LogP14.39
Rot. Bonds42

About bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate

bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate (PubChem CID 139953144) has the molecular formula C50H92N2O4 and a molecular weight of 785.30 g/mol. Its IUPAC name is bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
PubChem CID139953144
Molecular FormulaC50H92N2O4
Molecular Weight785.30 g/mol
Exact Mass784.71
IUPAC Namebis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCN(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H92N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-51(3)43-35-37-45-55-49(53)47-39-31-32-40-48(47)50(54)56-46-38-36-44-52(4)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-32,39-40H,5-30,33-38,41-46H2,1-4H3
InChIKeyNLOVCEQENCJFIR-UHFFFAOYSA-N
XLogP14.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.30
LogP ≤ 514.39
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(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139952628
bis[3-[methyl(undecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139953596
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
ditridecyl benzene-1,2-dicarboxylate
CID 8379
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
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
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate (CID 139953144) is bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCN(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate?
The InChIKey is NLOVCEQENCJFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-51(3)43-35-37-45-55-49(53)47-39-31-32-40-48(47)50(54)56-46-38-36-44-52(4)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h31-32,39-40H,5-30,33-38,41-46H2,1-4H3.
What are the key properties of bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate?
bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate has a molecular weight of 785.30 g/mol, XLogP of 14.39, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 139953144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).