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

C34H50NO6PS+2 — CID 70398557

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

[3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium (PubChem CID 70398557) has the molecular formula C34H50NO6PS+2 and a molecular weight of 631.82 g/mol. Its IUPAC name is [3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium.

Molecular Properties

• Compound Name: [3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium
• PubChem CID: 70398557
• Molecular Formula: C34H50NO6PS+2
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.31
• IUPAC Name: [3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium
• SMILES: CCCCCCCCCCCCCCc1cccc(OC(O)C(CO[P+](=O)Oc2cccc(C[n+]3ccsc3)c2)OC)c1
• InChI: InChI=1S/C34H50NO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-29-18-15-20-31(24-29)40-34(36)33(38-2)27-39-42(37)41-32-21-16-19-30(25-32)26-35-22-23-43-28-35/h15-16,18-25,28,33-34,36H,3-14,17,26-27H2,1-2H3/q+2
• InChIKey: VULBHTZRGAJLDL-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	8.79
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': 'het-C-het_not_in_ring', '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 [3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium?

The IUPAC name of [3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium (CID 70398557) is [3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium.

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

The canonical SMILES for [3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium is CCCCCCCCCCCCCCc1cccc(OC(O)C(CO[P+](=O)Oc2cccc(C[n+]3ccsc3)c2)OC)c1.

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

The InChIKey is VULBHTZRGAJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50NO6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-29-18-15-20-31(24-29)40-34(36)33(38-2)27-39-42(37)41-32-21-16-19-30(25-32)26-35-22-23-43-28-35/h15-16,18-25,28,33-34,36H,3-14,17,26-27H2,1-2H3/q+2.

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

[3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium has a molecular weight of 631.82 g/mol, XLogP of 8.79, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-methoxy-3-(3-tetradecylphenoxy)propoxy]-oxo-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenoxy]phosphanium is sourced from PubChem (CID 70398557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).