3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide

C42H78N2O — CID 139380852

About 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide

3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide (PubChem CID 139380852) has the molecular formula C42H78N2O and a molecular weight of 627.10 g/mol. Its IUPAC name is 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide.

Molecular Properties

• Compound Name: 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide
• PubChem CID: 139380852
• Molecular Formula: C42H78N2O
• Molecular Weight: 627.10 g/mol
• Exact Mass: 626.61
• IUPAC Name: 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC(=O)CCNC
• InChI: InChI=1S/C42H78N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-44-42(45)38-39-43-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3,(H,44,45)/b14-12-,15-13-,20-18-,21-19-
• InChIKey: KZWWFXBIOYXZIS-QYCRHRGJSA-N
• XLogP: 12.74
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 35
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.10
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	2
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-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide?

The IUPAC name of 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide (CID 139380852) is 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide.

What is the SMILES notation for 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide?

The canonical SMILES for 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CNC(=O)CCNC.

What is the InChIKey of 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide?

The InChIKey is KZWWFXBIOYXZIS-QYCRHRGJSA-N. The full InChI is InChI=1S/C42H78N2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(40-44-42(45)38-39-43-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3,(H,44,45)/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide?

3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide has a molecular weight of 627.10 g/mol, XLogP of 12.74, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(methylamino)-N-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl]propanamide is sourced from PubChem (CID 139380852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).