bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate

C48H88N2O4 — CID 139953179

IUPACbis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCN(C)CCCOC(=O)c1ccc(C(=O)OCCCN(C)CCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C48H88N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-49(3)41-33-43-53-47(51)45-35-37-46(38-36-45)48(52)54-44-34-42-50(4)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-38H,5-34,39-44H2,1-4H3
InChIKeyXOXXVHUTETXODQ-UHFFFAOYSA-N
MW757.24 g/mol
LogP13.61
Rot. Bonds40

About bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate

bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate (PubChem CID 139953179) has the molecular formula C48H88N2O4 and a molecular weight of 757.24 g/mol. Its IUPAC name is bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
PubChem CID139953179
Molecular FormulaC48H88N2O4
Molecular Weight757.24 g/mol
Exact Mass756.67
IUPAC Namebis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCN(C)CCCOC(=O)c1ccc(C(=O)OCCCN(C)CCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C48H88N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-49(3)41-33-43-53-47(51)45-35-37-46(38-36-45)48(52)54-44-34-42-50(4)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-38H,5-34,39-44H2,1-4H3
InChIKeyXOXXVHUTETXODQ-UHFFFAOYSA-N
XLogP13.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.24
LogP ≤ 513.61
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[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139952628
bis[3-[methyl(undecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139953596
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
CID 139953722
bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953144
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334

Frequently Asked Questions

What is the IUPAC name of bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate (CID 139953179) is bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate is CCCCCCCCCCCCCCCCN(C)CCCOC(=O)c1ccc(C(=O)OCCCN(C)CCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate?
The InChIKey is XOXXVHUTETXODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H88N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-49(3)41-33-43-53-47(51)45-35-37-46(38-36-45)48(52)54-44-34-42-50(4)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-38H,5-34,39-44H2,1-4H3.
What are the key properties of bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate?
bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate has a molecular weight of 757.24 g/mol, XLogP of 13.61, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 139953179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).