bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate

C40H72N2O4 — CID 139956607

IUPACbis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCN(CCCCCCC)CCOC(=O)c1ccccc1C(=O)OCCN(CCCCCCC)CCCCCCC
InChIInChI=1S/C40H72N2O4/c1-5-9-13-17-23-29-41(30-24-18-14-10-6-2)33-35-45-39(43)37-27-21-22-28-38(37)40(44)46-36-34-42(31-25-19-15-11-7-3)32-26-20-16-12-8-4/h21-22,27-28H,5-20,23-26,29-36H2,1-4H3
InChIKeyQELRQDCDLPZZIV-UHFFFAOYSA-N
MW645.03 g/mol
LogP10.49
Rot. Bonds32

About bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate

bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate (PubChem CID 139956607) has the molecular formula C40H72N2O4 and a molecular weight of 645.03 g/mol. Its IUPAC name is bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
PubChem CID139956607
Molecular FormulaC40H72N2O4
Molecular Weight645.03 g/mol
Exact Mass644.55
IUPAC Namebis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCN(CCCCCCC)CCOC(=O)c1ccccc1C(=O)OCCN(CCCCCCC)CCCCCCC
InChIInChI=1S/C40H72N2O4/c1-5-9-13-17-23-29-41(30-24-18-14-10-6-2)33-35-45-39(43)37-27-21-22-28-38(37)40(44)46-36-34-42(31-25-19-15-11-7-3)32-26-20-16-12-8-4/h21-22,27-28H,5-20,23-26,29-36H2,1-4H3
InChIKeyQELRQDCDLPZZIV-UHFFFAOYSA-N
XLogP10.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 510.49
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[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
CID 6421402
bis[4-[ethyl(tetradecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953663
bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953212
bis[4-[ethyl(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953324
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate (CID 139956607) is bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate is CCCCCCCN(CCCCCCC)CCOC(=O)c1ccccc1C(=O)OCCN(CCCCCCC)CCCCCCC.
What is the InChIKey of bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate?
The InChIKey is QELRQDCDLPZZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N2O4/c1-5-9-13-17-23-29-41(30-24-18-14-10-6-2)33-35-45-39(43)37-27-21-22-28-38(37)40(44)46-36-34-42(31-25-19-15-11-7-3)32-26-20-16-12-8-4/h21-22,27-28H,5-20,23-26,29-36H2,1-4H3.
What are the key properties of bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate?
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate has a molecular weight of 645.03 g/mol, XLogP of 10.49, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 139956607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).