(5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide

C29H53N2O4P — CID 154645597

About (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide (PubChem CID 154645597) has the molecular formula C29H53N2O4P and a molecular weight of 524.73 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide
• PubChem CID: 154645597
• Molecular Formula: C29H53N2O4P
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.37
• IUPAC Name: (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOCCCOP(C)OCCNC
• InChI: InChI=1S/C29H53N2O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(32)31-24-27-33-25-21-26-34-36(3)35-28-23-30-2/h8-9,11-12,14-15,17-18,30H,4-7,10,13,16,19-28H2,1-3H3,(H,31,32)/b9-8-,12-11-,15-14-,18-17-
• InChIKey: DKROZWWJMRTVHA-GKFVBPDJSA-N
• XLogP: 6.85
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide?

The IUPAC name of (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide (CID 154645597) is (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOCCCOP(C)OCCNC.

What is the InChIKey of (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide?

The InChIKey is DKROZWWJMRTVHA-GKFVBPDJSA-N. The full InChI is InChI=1S/C29H53N2O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(32)31-24-27-33-25-21-26-34-36(3)35-28-23-30-2/h8-9,11-12,14-15,17-18,30H,4-7,10,13,16,19-28H2,1-3H3,(H,31,32)/b9-8-,12-11-,15-14-,18-17-.

What are the key properties of (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide?

(5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide has a molecular weight of 524.73 g/mol, XLogP of 6.85, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z)-N-[2-[3-[methyl-[2-(methylamino)ethoxy]phosphanyl]oxypropoxy]ethyl]icosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 154645597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).