azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate

C40H74NO8P — CID 5283524

About azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate

azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate (PubChem CID 5283524) has the molecular formula C40H74NO8P and a molecular weight of 728.01 g/mol. Its IUPAC name is azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate
• PubChem CID: 5283524
• Molecular Formula: C40H74NO8P
• Molecular Weight: 728.01 g/mol
• Exact Mass: 727.52
• IUPAC Name: azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])O.[NH4+]
• InChI: InChI=1S/C40H71O8P.H3N/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;/h11,13,17,19,21,23,27,29,38H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45);1H3/b13-11-,19-17-,23-21-,29-27-;/t38-;/m1./s1
• InChIKey: YQRATHVLKCYKAE-QJHGQPAOSA-N
• XLogP: 11.31
• TPSA: 158.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.01
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate?

The IUPAC name of azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate (CID 5283524) is azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate.

What is the SMILES notation for azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate?

The canonical SMILES for azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])O.[NH4+].

What is the InChIKey of azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate?

The InChIKey is YQRATHVLKCYKAE-QJHGQPAOSA-N. The full InChI is InChI=1S/C40H71O8P.H3N/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;/h11,13,17,19,21,23,27,29,38H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45);1H3/b13-11-,19-17-,23-21-,29-27-;/t38-;/m1./s1.

What are the key properties of azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate?

azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate has a molecular weight of 728.01 g/mol, XLogP of 11.31, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azanium [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] hydrogen phosphate is sourced from PubChem (CID 5283524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).