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

C40H63NO6PS+ — CID 19743799

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

[2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate (PubChem CID 19743799) has the molecular formula C40H63NO6PS+ and a molecular weight of 716.99 g/mol. Its IUPAC name is [2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate
• PubChem CID: 19743799
• Molecular Formula: C40H63NO6PS+
• Molecular Weight: 716.99 g/mol
• Exact Mass: 716.41
• IUPAC Name: [2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCc1ccccc1OCC(COP(=O)(O)Oc1cccc(C[n+]2ccsc2CC(C)C)c1)OCC
• InChI: InChI=1S/C40H62NO6PS/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23-36-24-19-20-26-39(36)45-32-38(44-6-2)33-46-48(42,43)47-37-25-21-22-35(30-37)31-41-27-28-49-40(41)29-34(3)4/h19-22,24-28,30,34,38H,5-18,23,29,31-33H2,1-4H3/p+1
• InChIKey: RWZBCZSPXYYWOY-UHFFFAOYSA-O
• XLogP: 10.90
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.99
LogP ≤ 5	10.90
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-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate?

The IUPAC name of [2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate (CID 19743799) is [2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate.

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

The canonical SMILES for [2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate is CCCCCCCCCCCCCCCc1ccccc1OCC(COP(=O)(O)Oc1cccc(C[n+]2ccsc2CC(C)C)c1)OCC.

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

The InChIKey is RWZBCZSPXYYWOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H62NO6PS/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-23-36-24-19-20-26-39(36)45-32-38(44-6-2)33-46-48(42,43)47-37-25-21-22-35(30-37)31-41-27-28-49-40(41)29-34(3)4/h19-22,24-28,30,34,38H,5-18,23,29,31-33H2,1-4H3/p+1.

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

[2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate has a molecular weight of 716.99 g/mol, XLogP of 10.90, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-3-(2-pentadecylphenoxy)propyl] [3-[[2-(2-methylpropyl)-1,3-thiazol-3-ium-3-yl]methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 19743799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).