(4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium

C31H44NO6PS+2 — CID 70365215

About (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium

(4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium (PubChem CID 70365215) has the molecular formula C31H44NO6PS+2 and a molecular weight of 589.74 g/mol. Its IUPAC name is (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium.

Molecular Properties

• Compound Name: (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium
• PubChem CID: 70365215
• Molecular Formula: C31H44NO6PS+2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.26
• IUPAC Name: (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium
• SMILES: CCCCCCCCCCCCCCOc1c(O)ccc(O[P+](=O)Oc2cccc(C[n+]3ccsc3)c2)c1OC
• InChI: InChI=1S/C31H43NO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-36-30-28(33)18-19-29(31(30)35-2)38-39(34)37-27-17-15-16-26(23-27)24-32-20-22-40-25-32/h15-20,22-23,25H,3-14,21,24H2,1-2H3/q+1/p+1
• InChIKey: ZZHZEOOEEJYPGF-UHFFFAOYSA-O
• XLogP: 8.99
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium?

The IUPAC name of (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium (CID 70365215) is (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium.

What is the SMILES notation for (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium?

The canonical SMILES for (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium is CCCCCCCCCCCCCCOc1c(O)ccc(O[P+](=O)Oc2cccc(C[n+]3ccsc3)c2)c1OC.

What is the InChIKey of (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium?

The InChIKey is ZZHZEOOEEJYPGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H43NO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-36-30-28(33)18-19-29(31(30)35-2)38-39(34)37-27-17-15-16-26(23-27)24-32-20-22-40-25-32/h15-20,22-23,25H,3-14,21,24H2,1-2H3/q+1/p+1.

What are the key properties of (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium?

(4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium has a molecular weight of 589.74 g/mol, XLogP of 8.99, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxy-2-methoxy-3-tetradecoxyphenoxy)-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium is sourced from PubChem (CID 70365215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).