[2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate

C36H55NO6PS+ — CID 19743946

About [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate

[2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate (PubChem CID 19743946) has the molecular formula C36H55NO6PS+ and a molecular weight of 660.88 g/mol. Its IUPAC name is [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
• PubChem CID: 19743946
• Molecular Formula: C36H55NO6PS+
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.35
• IUPAC Name: [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCc1ccccc1OCC(COP(=O)(O)Oc1cccc(C[n+]2csc(C)c2)c1)OC
• InChI: InChI=1S/C36H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33-22-17-18-24-36(33)41-28-35(40-3)29-42-44(38,39)43-34-23-19-20-32(25-34)27-37-26-31(2)45-30-37/h17-20,22-26,30,35H,4-16,21,27-29H2,1-3H3/p+1
• InChIKey: WOVODTAZDCBTRP-UHFFFAOYSA-O
• XLogP: 9.62
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate?

The IUPAC name of [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate (CID 19743946) is [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate.

What is the SMILES notation for [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate?

The canonical SMILES for [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate is CCCCCCCCCCCCCCCc1ccccc1OCC(COP(=O)(O)Oc1cccc(C[n+]2csc(C)c2)c1)OC.

What is the InChIKey of [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate?

The InChIKey is WOVODTAZDCBTRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-33-22-17-18-24-36(33)41-28-35(40-3)29-42-44(38,39)43-34-23-19-20-32(25-34)27-37-26-31(2)45-30-37/h17-20,22-26,30,35H,4-16,21,27-29H2,1-3H3/p+1.

What are the key properties of [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate?

[2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate has a molecular weight of 660.88 g/mol, XLogP of 9.62, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-3-(2-pentadecylphenoxy)propyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 19743946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).