(2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate

C32H54NO6PS — CID 172740072

About (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate

(2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate (PubChem CID 172740072) has the molecular formula C32H54NO6PS and a molecular weight of 611.83 g/mol. Its IUPAC name is (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate.

Molecular Properties

• Compound Name: (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
• PubChem CID: 172740072
• Molecular Formula: C32H54NO6PS
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.34
• IUPAC Name: (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1ccc(C[n+]2csc(C)c2)cc1)OCC
• InChI: InChI=1S/C32H54NO6PS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-26-32(37-5-2)27-38-40(34,35)39-31-21-19-30(20-22-31)25-33-24-29(3)41-28-33/h19-22,24,28,32H,4-18,23,25-27H2,1-3H3
• InChIKey: IZCMDZMYJDOYQI-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 80.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
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 (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

The IUPAC name of (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate (CID 172740072) is (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate.

What is the SMILES notation for (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

The canonical SMILES for (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1ccc(C[n+]2csc(C)c2)cc1)OCC.

What is the InChIKey of (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

The InChIKey is IZCMDZMYJDOYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54NO6PS/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-26-32(37-5-2)27-38-40(34,35)39-31-21-19-30(20-22-31)25-33-24-29(3)41-28-33/h19-22,24,28,32H,4-18,23,25-27H2,1-3H3.

What are the key properties of (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

(2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate has a molecular weight of 611.83 g/mol, XLogP of 8.16, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethoxy-3-hexadecoxypropyl) [4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate is sourced from PubChem (CID 172740072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).