bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium

C44H54F4N4O5PS2+ — CID 90220405

IUPACbis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium
SMILESO=[P+](OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cn1)OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cn1
InChIInChI=1S/C44H54F4N4O5PS2/c45-37-13-3-1-11-35(37)43(29-54-30-43)15-5-7-21-59-41-27-51-33(23-39(41)47)25-49-17-9-19-56-58(53)57-20-10-18-50-26-34-24-40(48)42(28-52-34)60-22-8-6-16-44(31-55-32-44)36-12-2-4-14-38(36)46/h1-4,11-14,23-24,27-28,49-50H,5-10,15-22,25-26,29-32H2/q+1
InChIKeyTYUMLWRNJJZBMK-UHFFFAOYSA-N
MW890.04 g/mol
LogP9.84
Rot. Bonds28

About bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium

bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium (PubChem CID 90220405) has the molecular formula C44H54F4N4O5PS2+ and a molecular weight of 890.04 g/mol. Its IUPAC name is bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium
PubChem CID90220405
Molecular FormulaC44H54F4N4O5PS2+
Molecular Weight890.04 g/mol
Exact Mass889.32
IUPAC Namebis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium
SMILESO=[P+](OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cn1)OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cn1
InChIInChI=1S/C44H54F4N4O5PS2/c45-37-13-3-1-11-35(37)43(29-54-30-43)15-5-7-21-59-41-27-51-33(23-39(41)47)25-49-17-9-19-56-58(53)57-20-10-18-50-26-34-24-40(48)42(28-52-34)60-22-8-6-16-44(31-55-32-44)36-12-2-4-14-38(36)46/h1-4,11-14,23-24,27-28,49-50H,5-10,15-22,25-26,29-32H2/q+1
InChIKeyTYUMLWRNJJZBMK-UHFFFAOYSA-N
XLogP9.84
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.04
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium with MolForge

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Related Compounds

3-[[4-fluoro-5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227495
3-[[2,5-difluoro-4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227780
3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227932
bis[3-[[4-fluoro-5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium
CID 90218583
3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227496
3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227500
3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227899
3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227913
3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218748
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399571
3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 90218654
3-[[3-fluoro-4-(5-methyl-5-phenylhexyl)sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227906

Frequently Asked Questions

What is the IUPAC name of bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium?
The IUPAC name of bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium (CID 90220405) is bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium?
The canonical SMILES for bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium is O=[P+](OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cn1)OCCCNCc1cc(F)c(SCCCCC2(c3ccccc3F)COC2)cn1.
What is the InChIKey of bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium?
The InChIKey is TYUMLWRNJJZBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F4N4O5PS2/c45-37-13-3-1-11-35(37)43(29-54-30-43)15-5-7-21-59-41-27-51-33(23-39(41)47)25-49-17-9-19-56-58(53)57-20-10-18-50-26-34-24-40(48)42(28-52-34)60-22-8-6-16-44(31-55-32-44)36-12-2-4-14-38(36)46/h1-4,11-14,23-24,27-28,49-50H,5-10,15-22,25-26,29-32H2/q+1.
What are the key properties of bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium?
bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium has a molecular weight of 890.04 g/mol, XLogP of 9.84, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[4-fluoro-5-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy]-oxophosphanium is sourced from PubChem (CID 90220405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).