3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide

C42H80N2O — CID 130459049

About 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide

3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide (PubChem CID 130459049) has the molecular formula C42H80N2O and a molecular weight of 629.12 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide
• PubChem CID: 130459049
• Molecular Formula: C42H80N2O
• Molecular Weight: 629.12 g/mol
• Exact Mass: 628.63
• IUPAC Name: 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCC)CNC(=O)CCN(C)C
• InChI: InChI=1S/C42H80N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(40-43-42(45)38-39-44(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,18-21,41H,5-12,14,16-17,22-40H2,1-4H3,(H,43,45)/b15-13-,20-18-,21-19-
• InChIKey: HBCAYLXYYQGQLV-MXLPAPOISA-N
• XLogP: 12.91
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.12
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide?

The IUPAC name of 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide (CID 130459049) is 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide.

What is the SMILES notation for 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide?

The canonical SMILES for 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCC)CNC(=O)CCN(C)C.

What is the InChIKey of 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide?

The InChIKey is HBCAYLXYYQGQLV-MXLPAPOISA-N. The full InChI is InChI=1S/C42H80N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(40-43-42(45)38-39-44(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,18-21,41H,5-12,14,16-17,22-40H2,1-4H3,(H,43,45)/b15-13-,20-18-,21-19-.

What are the key properties of 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide?

3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide has a molecular weight of 629.12 g/mol, XLogP of 12.91, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[(11Z,14Z)-2-[(Z)-heptadec-9-enyl]icosa-11,14-dienyl]propanamide is sourced from PubChem (CID 130459049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).