2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide

C54H108N4O3 — CID 102490614

IUPAC2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CN(CC(=O)N(CCCCCCCC)CCCCCCCC)CC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H108N4O3/c1-7-13-19-25-31-37-43-56(44-38-32-26-20-14-8-2)52(59)49-55(50-53(60)57(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)51-54(61)58(47-41-35-29-23-17-11-5)48-42-36-30-24-18-12-6/h7-51H2,1-6H3
InChIKeyYTTXOOIRNCYALH-UHFFFAOYSA-N
MW861.48 g/mol
LogP14.94
Rot. Bonds48

About 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide

2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide (PubChem CID 102490614) has the molecular formula C54H108N4O3 and a molecular weight of 861.48 g/mol. Its IUPAC name is 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide.

Molecular Properties

Compound Name2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide
PubChem CID102490614
Molecular FormulaC54H108N4O3
Molecular Weight861.48 g/mol
Exact Mass860.84
IUPAC Name2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CN(CC(=O)N(CCCCCCCC)CCCCCCCC)CC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C54H108N4O3/c1-7-13-19-25-31-37-43-56(44-38-32-26-20-14-8-2)52(59)49-55(50-53(60)57(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)51-54(61)58(47-41-35-29-23-17-11-5)48-42-36-30-24-18-12-6/h7-51H2,1-6H3
InChIKeyYTTXOOIRNCYALH-UHFFFAOYSA-N
XLogP14.94
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.48
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide?
The IUPAC name of 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide (CID 102490614) is 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide.
What is the SMILES notation for 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide?
The canonical SMILES for 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide is CCCCCCCCN(CCCCCCCC)C(=O)CN(CC(=O)N(CCCCCCCC)CCCCCCCC)CC(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide?
The InChIKey is YTTXOOIRNCYALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108N4O3/c1-7-13-19-25-31-37-43-56(44-38-32-26-20-14-8-2)52(59)49-55(50-53(60)57(45-39-33-27-21-15-9-3)46-40-34-28-22-16-10-4)51-54(61)58(47-41-35-29-23-17-11-5)48-42-36-30-24-18-12-6/h7-51H2,1-6H3.
What are the key properties of 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide?
2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide has a molecular weight of 861.48 g/mol, XLogP of 14.94, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide is sourced from PubChem (CID 102490614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).