bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate

C34H60N2O4 — CID 139953324

IUPACbis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCN(CC)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(CC)CCCCCCC
InChIInChI=1S/C34H60N2O4/c1-5-9-11-13-17-25-35(7-3)27-19-21-29-39-33(37)31-23-15-16-24-32(31)34(38)40-30-22-20-28-36(8-4)26-18-14-12-10-6-2/h15-16,23-24H,5-14,17-22,25-30H2,1-4H3
InChIKeyYSPSVZGTWIVOKM-UHFFFAOYSA-N
MW560.86 g/mol
LogP8.15
Rot. Bonds26

About bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate

bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate (PubChem CID 139953324) has the molecular formula C34H60N2O4 and a molecular weight of 560.86 g/mol. Its IUPAC name is bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
PubChem CID139953324
Molecular FormulaC34H60N2O4
Molecular Weight560.86 g/mol
Exact Mass560.46
IUPAC Namebis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCN(CC)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(CC)CCCCCCC
InChIInChI=1S/C34H60N2O4/c1-5-9-11-13-17-25-35(7-3)27-19-21-29-39-33(37)31-23-15-16-24-32(31)34(38)40-30-22-20-28-36(8-4)26-18-14-12-10-6-2/h15-16,23-24H,5-14,17-22,25-30H2,1-4H3
InChIKeyYSPSVZGTWIVOKM-UHFFFAOYSA-N
XLogP8.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 58.15
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-[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-[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[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457
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
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate (CID 139953324) is bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate is CCCCCCCN(CC)CCCCOC(=O)c1ccccc1C(=O)OCCCCN(CC)CCCCCCC.
What is the InChIKey of bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate?
The InChIKey is YSPSVZGTWIVOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O4/c1-5-9-11-13-17-25-35(7-3)27-19-21-29-39-33(37)31-23-15-16-24-32(31)34(38)40-30-22-20-28-36(8-4)26-18-14-12-10-6-2/h15-16,23-24H,5-14,17-22,25-30H2,1-4H3.
What are the key properties of bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate?
bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate has a molecular weight of 560.86 g/mol, XLogP of 8.15, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 139953324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).