bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium

C44H58F4N4O3PS2+ — CID 90218450

IUPACbis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium
SMILESCC(C)(CCCCSc1cnc(CNCCCO[P+](=O)OCCCNCc2cc(F)c(SCCCCC(C)(C)c3ccc(F)cc3)cn2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C44H58F4N4O3PS2/c1-43(2,33-11-15-35(45)16-12-33)19-5-7-25-57-41-31-51-37(27-39(41)47)29-49-21-9-23-54-56(53)55-24-10-22-50-30-38-28-40(48)42(32-52-38)58-26-8-6-20-44(3,4)34-13-17-36(46)18-14-34/h11-18,27-28,31-32,49-50H,5-10,19-26,29-30H2,1-4H3/q+1
InChIKeyASESDEGHBBNNHT-UHFFFAOYSA-N
MW862.07 g/mol
LogP11.86
Rot. Bonds28

About bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium

bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium (PubChem CID 90218450) has the molecular formula C44H58F4N4O3PS2+ and a molecular weight of 862.07 g/mol. Its IUPAC name is bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium
PubChem CID90218450
Molecular FormulaC44H58F4N4O3PS2+
Molecular Weight862.07 g/mol
Exact Mass861.36
IUPAC Namebis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium
SMILESCC(C)(CCCCSc1cnc(CNCCCO[P+](=O)OCCCNCc2cc(F)c(SCCCCC(C)(C)c3ccc(F)cc3)cn2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C44H58F4N4O3PS2/c1-43(2,33-11-15-35(45)16-12-33)19-5-7-25-57-41-31-51-37(27-39(41)47)29-49-21-9-23-54-56(53)55-24-10-22-50-30-38-28-40(48)42(32-52-38)58-26-8-6-20-44(3,4)34-13-17-36(46)18-14-34/h11-18,27-28,31-32,49-50H,5-10,19-26,29-30H2,1-4H3/q+1
InChIKeyASESDEGHBBNNHT-UHFFFAOYSA-N
XLogP11.86
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.07
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[5-[(2,5-Difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]methyl]-4-methyl-2-pyridinyl]ethenylamino]ethanol
CID 89311366
3-[[5-[4-[1-(4-Fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218425
3-[[4-Fluoro-5-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218448
3-[[4-Fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218449
3-[[4-Fluoro-5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218469
3-[[4-Fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218498
3-[[4-Fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218503
3-[[4-Fluoro-5-(5-methyl-5-phenylhexyl)sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218504
Bis[3-[[4-fluoro-5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium
CID 90218583
3-[[4-Fluoro-5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218587
3-[[5-[4-[1-(2-Fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218606
3-[[4-Fluoro-5-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218643

Frequently Asked Questions

What is the IUPAC name of bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium?
The IUPAC name of bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium (CID 90218450) is bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium?
The canonical SMILES for bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium is CC(C)(CCCCSc1cnc(CNCCCO[P+](=O)OCCCNCc2cc(F)c(SCCCCC(C)(C)c3ccc(F)cc3)cn2)cc1F)c1ccc(F)cc1.
What is the InChIKey of bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium?
The InChIKey is ASESDEGHBBNNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58F4N4O3PS2/c1-43(2,33-11-15-35(45)16-12-33)19-5-7-25-57-41-31-51-37(27-39(41)47)29-49-21-9-23-54-56(53)55-24-10-22-50-30-38-28-40(48)42(32-52-38)58-26-8-6-20-44(3,4)34-13-17-36(46)18-14-34/h11-18,27-28,31-32,49-50H,5-10,19-26,29-30H2,1-4H3/q+1.
What are the key properties of bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium?
bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium has a molecular weight of 862.07 g/mol, XLogP of 11.86, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[4-fluoro-5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium is sourced from PubChem (CID 90218450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).