[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate

C38H52NO7PS — CID 172737748

About [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate

[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate (PubChem CID 172737748) has the molecular formula C38H52NO7PS and a molecular weight of 697.88 g/mol. Its IUPAC name is [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate.

Molecular Properties

• Compound Name: [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
• PubChem CID: 172737748
• Molecular Formula: C38H52NO7PS
• Molecular Weight: 697.88 g/mol
• Exact Mass: 697.32
• IUPAC Name: [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate
• SMILES: CCCCCCCCCCCCCOc1ccc2ccc(OCC(COP(=O)([O-])Oc3cccc(C[n+]4ccsc4)c3)OCC)cc2c1
• InChI: InChI=1S/C38H52NO7PS/c1-3-5-6-7-8-9-10-11-12-13-14-23-43-35-20-18-33-19-21-36(27-34(33)26-35)44-29-38(42-4-2)30-45-47(40,41)46-37-17-15-16-32(25-37)28-39-22-24-48-31-39/h15-22,24-27,31,38H,3-14,23,28-30H2,1-2H3
• InChIKey: IREALGVFJCEXKC-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 90.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.88
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?

The IUPAC name of [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate (CID 172737748) is [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate.

What is the SMILES notation for [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?

The canonical SMILES for [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate is CCCCCCCCCCCCCOc1ccc2ccc(OCC(COP(=O)([O-])Oc3cccc(C[n+]4ccsc4)c3)OCC)cc2c1.

What is the InChIKey of [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?

The InChIKey is IREALGVFJCEXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52NO7PS/c1-3-5-6-7-8-9-10-11-12-13-14-23-43-35-20-18-33-19-21-36(27-34(33)26-35)44-29-38(42-4-2)30-45-47(40,41)46-37-17-15-16-32(25-37)28-39-22-24-48-31-39/h15-22,24-27,31,38H,3-14,23,28-30H2,1-2H3.

What are the key properties of [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate?

[2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate has a molecular weight of 697.88 g/mol, XLogP of 9.27, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-3-(7-tridecoxynaphthalen-2-yl)oxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] phosphate is sourced from PubChem (CID 172737748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).