[2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C30H48NO6P — CID 11214974

About [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11214974) has the molecular formula C30H48NO6P and a molecular weight of 549.69 g/mol. Its IUPAC name is [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 11214974
• Molecular Formula: C30H48NO6P
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.32
• IUPAC Name: [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: COC(COCCCCCCC/C=C/C=C/C=C/C=C/c1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C30H48NO6P/c1-31(2,3)24-26-36-38(32,33)37-28-30(34-4)27-35-25-20-15-13-11-9-7-5-6-8-10-12-14-17-21-29-22-18-16-19-23-29/h5-6,8,10,12,14,16-19,21-23,30H,7,9,11,13,15,20,24-28H2,1-4H3/b6-5+,10-8+,14-12+,21-17+
• InChIKey: OJVOPJDXTGHVDQ-FVSXFYMKSA-N
• XLogP: 5.95
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 11214974) is [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is COC(COCCCCCCC/C=C/C=C/C=C/C=C/c1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OJVOPJDXTGHVDQ-FVSXFYMKSA-N. The full InChI is InChI=1S/C30H48NO6P/c1-31(2,3)24-26-36-38(32,33)37-28-30(34-4)27-35-25-20-15-13-11-9-7-5-6-8-10-12-14-17-21-29-22-18-16-19-23-29/h5-6,8,10,12,14,16-19,21-23,30H,7,9,11,13,15,20,24-28H2,1-4H3/b6-5+,10-8+,14-12+,21-17+.

What are the key properties of [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 549.69 g/mol, XLogP of 5.95, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11214974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).