2-iodo-N,N-bis(octadec-9-enyl)acetamide

C38H72INO — CID 57043453

IUPAC2-iodo-N,N-bis(octadec-9-enyl)acetamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CI
InChIInChI=1S/C38H72INO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38(41)37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3
InChIKeyMOWFDUPYTHDRAE-UHFFFAOYSA-N
MW685.90 g/mol
LogP13.32
Rot. Bonds33

About 2-iodo-N,N-bis(octadec-9-enyl)acetamide

2-iodo-N,N-bis(octadec-9-enyl)acetamide (PubChem CID 57043453) has the molecular formula C38H72INO and a molecular weight of 685.90 g/mol. Its IUPAC name is 2-iodo-N,N-bis(octadec-9-enyl)acetamide.

Molecular Properties

Compound Name2-iodo-N,N-bis(octadec-9-enyl)acetamide
PubChem CID57043453
Molecular FormulaC38H72INO
Molecular Weight685.90 g/mol
Exact Mass685.47
IUPAC Name2-iodo-N,N-bis(octadec-9-enyl)acetamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CI
InChIInChI=1S/C38H72INO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38(41)37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3
InChIKeyMOWFDUPYTHDRAE-UHFFFAOYSA-N
XLogP13.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N,N-bis(octadec-9-enyl)acetamide?
The IUPAC name of 2-iodo-N,N-bis(octadec-9-enyl)acetamide (CID 57043453) is 2-iodo-N,N-bis(octadec-9-enyl)acetamide.
What is the SMILES notation for 2-iodo-N,N-bis(octadec-9-enyl)acetamide?
The canonical SMILES for 2-iodo-N,N-bis(octadec-9-enyl)acetamide is CCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CI.
What is the InChIKey of 2-iodo-N,N-bis(octadec-9-enyl)acetamide?
The InChIKey is MOWFDUPYTHDRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72INO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38(41)37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3.
What are the key properties of 2-iodo-N,N-bis(octadec-9-enyl)acetamide?
2-iodo-N,N-bis(octadec-9-enyl)acetamide has a molecular weight of 685.90 g/mol, XLogP of 13.32, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N,N-bis(octadec-9-enyl)acetamide is sourced from PubChem (CID 57043453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).