[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate

C37H50NO7PS — CID 172739470

About [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate

[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate (PubChem CID 172739470) has the molecular formula C37H50NO7PS and a molecular weight of 683.85 g/mol. Its IUPAC name is [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate.

Molecular Properties

• Compound Name: [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
• PubChem CID: 172739470
• Molecular Formula: C37H50NO7PS
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.30
• IUPAC Name: [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate
• SMILES: CCCCCCCCCCCCOc1cccc2cc(OCC(COP(=O)([O-])Oc3cccc(C[n+]4csc(C)c4)c3)OC)ccc12
• InChI: InChI=1S/C37H50NO7PS/c1-4-5-6-7-8-9-10-11-12-13-22-42-37-19-15-17-32-24-33(20-21-36(32)37)43-27-35(41-3)28-44-46(39,40)45-34-18-14-16-31(23-34)26-38-25-30(2)47-29-38/h14-21,23-25,29,35H,4-13,22,26-28H2,1-3H3
• InChIKey: IWYCHIXVONNVNS-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 90.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

The IUPAC name of [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate (CID 172739470) is [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate.

What is the SMILES notation for [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

The canonical SMILES for [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate is CCCCCCCCCCCCOc1cccc2cc(OCC(COP(=O)([O-])Oc3cccc(C[n+]4csc(C)c4)c3)OC)ccc12.

What is the InChIKey of [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

The InChIKey is IWYCHIXVONNVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50NO7PS/c1-4-5-6-7-8-9-10-11-12-13-22-42-37-19-15-17-32-24-33(20-21-36(32)37)43-27-35(41-3)28-44-46(39,40)45-34-18-14-16-31(23-34)26-38-25-30(2)47-29-38/h14-21,23-25,29,35H,4-13,22,26-28H2,1-3H3.

What are the key properties of [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate?

[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate has a molecular weight of 683.85 g/mol, XLogP of 8.80, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate is sourced from PubChem (CID 172739470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).