bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium

C44H68N2O5P+ — CID 18459231

IUPACbis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium
SMILESCCCCCCCCc1ccc(CCC2(C(C)O[P+](=O)OC(C)C3(CCc4ccc(CCCCCCCC)cc4)COC(C)=N3)COC(C)=N2)cc1
InChIInChI=1S/C44H68N2O5P/c1-7-9-11-13-15-17-19-39-21-25-41(26-22-39)29-31-43(33-48-37(5)45-43)35(3)50-52(47)51-36(4)44(34-49-38(6)46-44)32-30-42-27-23-40(24-28-42)20-18-16-14-12-10-8-2/h21-28,35-36H,7-20,29-34H2,1-6H3/q+1
InChIKeyOUCGQAIGRPKIIK-UHFFFAOYSA-N
MW736.01 g/mol
LogP11.90
Rot. Bonds26

About bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium

bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium (PubChem CID 18459231) has the molecular formula C44H68N2O5P+ and a molecular weight of 736.01 g/mol. Its IUPAC name is bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium
PubChem CID18459231
Molecular FormulaC44H68N2O5P+
Molecular Weight736.01 g/mol
Exact Mass735.49
IUPAC Namebis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium
SMILESCCCCCCCCc1ccc(CCC2(C(C)O[P+](=O)OC(C)C3(CCc4ccc(CCCCCCCC)cc4)COC(C)=N3)COC(C)=N2)cc1
InChIInChI=1S/C44H68N2O5P/c1-7-9-11-13-15-17-19-39-21-25-41(26-22-39)29-31-43(33-48-37(5)45-43)35(3)50-52(47)51-36(4)44(34-49-38(6)46-44)32-30-42-27-23-40(24-28-42)20-18-16-14-12-10-8-2/h21-28,35-36H,7-20,29-34H2,1-6H3/q+1
InChIKeyOUCGQAIGRPKIIK-UHFFFAOYSA-N
XLogP11.90
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.01
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium?
The IUPAC name of bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium (CID 18459231) is bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium.
What is the SMILES notation for bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium?
The canonical SMILES for bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium is CCCCCCCCc1ccc(CCC2(C(C)O[P+](=O)OC(C)C3(CCc4ccc(CCCCCCCC)cc4)COC(C)=N3)COC(C)=N2)cc1.
What is the InChIKey of bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium?
The InChIKey is OUCGQAIGRPKIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2O5P/c1-7-9-11-13-15-17-19-39-21-25-41(26-22-39)29-31-43(33-48-37(5)45-43)35(3)50-52(47)51-36(4)44(34-49-38(6)46-44)32-30-42-27-23-40(24-28-42)20-18-16-14-12-10-8-2/h21-28,35-36H,7-20,29-34H2,1-6H3/q+1.
What are the key properties of bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium?
bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium has a molecular weight of 736.01 g/mol, XLogP of 11.90, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium is sourced from PubChem (CID 18459231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).