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

C36H49NO7PS+ — CID 19743943

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

[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate (PubChem CID 19743943) has the molecular formula C36H49NO7PS+ and a molecular weight of 670.83 g/mol. Its IUPAC name is [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
• PubChem CID: 19743943
• Molecular Formula: C36H49NO7PS+
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.30
• IUPAC Name: [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCOc1cccc2cc(OCC(COP(=O)(O)Oc3cccc(C[n+]4ccsc4)c3)OC)ccc12
• InChI: InChI=1S/C36H48NO7PS/c1-3-4-5-6-7-8-9-10-11-12-22-41-36-18-14-16-31-25-32(19-20-35(31)36)42-27-34(40-2)28-43-45(38,39)44-33-17-13-15-30(24-33)26-37-21-23-46-29-37/h13-21,23-25,29,34H,3-12,22,26-28H2,1-2H3/p+1
• InChIKey: GJFXEBGFHGKJQM-UHFFFAOYSA-O
• XLogP: 9.13
• TPSA: 87.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	9.13
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': '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-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate?

The IUPAC name of [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate (CID 19743943) is [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate.

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

The canonical SMILES for [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate is CCCCCCCCCCCCOc1cccc2cc(OCC(COP(=O)(O)Oc3cccc(C[n+]4ccsc4)c3)OC)ccc12.

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

The InChIKey is GJFXEBGFHGKJQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H48NO7PS/c1-3-4-5-6-7-8-9-10-11-12-22-41-36-18-14-16-31-25-32(19-20-35(31)36)42-27-34(40-2)28-43-45(38,39)44-33-17-13-15-30(24-33)26-37-21-23-46-29-37/h13-21,23-25,29,34H,3-12,22,26-28H2,1-2H3/p+1.

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

[3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate has a molecular weight of 670.83 g/mol, XLogP of 9.13, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-dodecoxynaphthalen-2-yl)oxy-2-methoxypropyl] [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 19743943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).