2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate

C40H76N2O3 — CID 3019086

IUPAC2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCNCCOC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)42-36-35-41-37-38-45-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,43)
InChIKeyILHHSNJWQFFKQW-UHFFFAOYSA-N
MW633.06 g/mol
LogP11.31
Rot. Bonds36

About 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate

2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate (PubChem CID 3019086) has the molecular formula C40H76N2O3 and a molecular weight of 633.06 g/mol. Its IUPAC name is 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate.

Molecular Properties

Compound Name2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate
PubChem CID3019086
Molecular FormulaC40H76N2O3
Molecular Weight633.06 g/mol
Exact Mass632.59
IUPAC Name2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCNCCOC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)42-36-35-41-37-38-45-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,43)
InChIKeyILHHSNJWQFFKQW-UHFFFAOYSA-N
XLogP11.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate?
The IUPAC name of 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate (CID 3019086) is 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate.
What is the SMILES notation for 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate?
The canonical SMILES for 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)NCCNCCOC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate?
The InChIKey is ILHHSNJWQFFKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)42-36-35-41-37-38-45-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,43).
What are the key properties of 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate?
2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate has a molecular weight of 633.06 g/mol, XLogP of 11.31, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(octadec-9-enoylamino)ethylamino]ethyl octadec-9-enoate is sourced from PubChem (CID 3019086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).