bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate

C38H68N2O4 — CID 139956404

IUPACbis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
SMILESCCCCCCN(CCCCCC)CCCOC(=O)c1ccc(C(=O)OCCCN(CCCCCC)CCCCCC)cc1
InChIInChI=1S/C38H68N2O4/c1-5-9-13-17-27-39(28-18-14-10-6-2)31-21-33-43-37(41)35-23-25-36(26-24-35)38(42)44-34-22-32-40(29-19-15-11-7-3)30-20-16-12-8-4/h23-26H,5-22,27-34H2,1-4H3
InChIKeyRFMXIVIOQYEBAM-UHFFFAOYSA-N
MW616.97 g/mol
LogP9.71
Rot. Bonds30

About bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate

bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate (PubChem CID 139956404) has the molecular formula C38H68N2O4 and a molecular weight of 616.97 g/mol. Its IUPAC name is bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
PubChem CID139956404
Molecular FormulaC38H68N2O4
Molecular Weight616.97 g/mol
Exact Mass616.52
IUPAC Namebis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
SMILESCCCCCCN(CCCCCC)CCCOC(=O)c1ccc(C(=O)OCCCN(CCCCCC)CCCCCC)cc1
InChIInChI=1S/C38H68N2O4/c1-5-9-13-17-27-39(28-18-14-10-6-2)31-21-33-43-37(41)35-23-25-36(26-24-35)38(42)44-34-22-32-40(29-19-15-11-7-3)30-20-16-12-8-4/h23-26H,5-22,27-34H2,1-4H3
InChIKeyRFMXIVIOQYEBAM-UHFFFAOYSA-N
XLogP9.71
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.97
LogP ≤ 59.71
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-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
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
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
CID 9951
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate (CID 139956404) is bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate is CCCCCCN(CCCCCC)CCCOC(=O)c1ccc(C(=O)OCCCN(CCCCCC)CCCCCC)cc1.
What is the InChIKey of bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate?
The InChIKey is RFMXIVIOQYEBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68N2O4/c1-5-9-13-17-27-39(28-18-14-10-6-2)31-21-33-43-37(41)35-23-25-36(26-24-35)38(42)44-34-22-32-40(29-19-15-11-7-3)30-20-16-12-8-4/h23-26H,5-22,27-34H2,1-4H3.
What are the key properties of bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate?
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate has a molecular weight of 616.97 g/mol, XLogP of 9.71, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 139956404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).