[(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate

C36H64N3O8P — CID 170202563

About [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 170202563) has the molecular formula C36H64N3O8P and a molecular weight of 697.90 g/mol. Its IUPAC name is [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 170202563
• Molecular Formula: C36H64N3O8P
• Molecular Weight: 697.90 g/mol
• Exact Mass: 697.44
• IUPAC Name: [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)C(=O)NCCCCC(CO)COC
• InChI: InChI=1S/C36H64N3O8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-35(41)38-34(32-47-48(43,44)46-29-28-39(2,3)4)36(42)37-27-24-23-25-33(30-40)31-45-5/h7-8,10-11,13-14,16-17,19-20,33-34,40H,6,9,12,15,18,21-32H2,1-5H3,(H2-,37,38,41,42,43,44)/b8-7-,11-10-,14-13-,17-16-,20-19-/t33?,34-/m0/s1
• InChIKey: LOZKJFWOYIIMSI-JOUBNKSQSA-N
• XLogP: 5.14
• TPSA: 146.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.90
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 170202563) is [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)C(=O)NCCCCC(CO)COC.

What is the InChIKey of [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is LOZKJFWOYIIMSI-JOUBNKSQSA-N. The full InChI is InChI=1S/C36H64N3O8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-35(41)38-34(32-47-48(43,44)46-29-28-39(2,3)4)36(42)37-27-24-23-25-33(30-40)31-45-5/h7-8,10-11,13-14,16-17,19-20,33-34,40H,6,9,12,15,18,21-32H2,1-5H3,(H2-,37,38,41,42,43,44)/b8-7-,11-10-,14-13-,17-16-,20-19-/t33?,34-/m0/s1.

What are the key properties of [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 697.90 g/mol, XLogP of 5.14, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 170202563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).