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

C46H84N2O4 — CID 139952651

IUPACbis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCN(C)CCCCOC(=O)c1ccc(C(=O)OCCCCN(C)CCCCCCCCCCCCCC)cc1
InChIInChI=1S/C46H84N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-37-47(3)39-29-31-41-51-45(49)43-33-35-44(36-34-43)46(50)52-42-32-30-40-48(4)38-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32,37-42H2,1-4H3
InChIKeyDETXKSXNJSMPBX-UHFFFAOYSA-N
MW729.19 g/mol
LogP12.83
Rot. Bonds38

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

bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate (PubChem CID 139952651) has the molecular formula C46H84N2O4 and a molecular weight of 729.19 g/mol. Its IUPAC name is bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
PubChem CID139952651
Molecular FormulaC46H84N2O4
Molecular Weight729.19 g/mol
Exact Mass728.64
IUPAC Namebis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCN(C)CCCCOC(=O)c1ccc(C(=O)OCCCCN(C)CCCCCCCCCCCCCC)cc1
InChIInChI=1S/C46H84N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-37-47(3)39-29-31-41-51-45(49)43-33-35-44(36-34-43)46(50)52-42-32-30-40-48(4)38-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32,37-42H2,1-4H3
InChIKeyDETXKSXNJSMPBX-UHFFFAOYSA-N
XLogP12.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.19
LogP ≤ 512.83
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-[hexadecyl(methyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953179
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[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
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
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
CID 139953722
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate (CID 139952651) is bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate is CCCCCCCCCCCCCCN(C)CCCCOC(=O)c1ccc(C(=O)OCCCCN(C)CCCCCCCCCCCCCC)cc1.
What is the InChIKey of bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate?
The InChIKey is DETXKSXNJSMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-37-47(3)39-29-31-41-51-45(49)43-33-35-44(36-34-43)46(50)52-42-32-30-40-48(4)38-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32,37-42H2,1-4H3.
What are the key properties of bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate?
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate has a molecular weight of 729.19 g/mol, XLogP of 12.83, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 139952651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).