3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium

C21H29FN2O3P+ — CID 90399571

IUPAC3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(CCCCCCc2ccccc2)cn1
InChIInChI=1S/C21H28FN2O3P/c22-21-15-20(17-23-13-8-14-27-28(25)26)24-16-19(21)12-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,10-11,15-16,23H,1-2,4,7-9,12-14,17H2/p+1
InChIKeyTZGGPRXGJXRNDT-UHFFFAOYSA-O
MW407.45 g/mol
LogP4.71
Rot. Bonds14

About 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium

3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90399571) has the molecular formula C21H29FN2O3P+ and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90399571
Molecular FormulaC21H29FN2O3P+
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESO=[P+](O)OCCCNCc1cc(F)c(CCCCCCc2ccccc2)cn1
InChIInChI=1S/C21H28FN2O3P/c22-21-15-20(17-23-13-8-14-27-28(25)26)24-16-19(21)12-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,10-11,15-16,23H,1-2,4,7-9,12-14,17H2/p+1
InChIKeyTZGGPRXGJXRNDT-UHFFFAOYSA-O
XLogP4.71
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399597
3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399576
3-[[4-fluoro-5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227932
hydroxy-[3-[[4-[4-(3-methoxyphenyl)butyl]naphthalen-1-yl]methylamino]propoxy]-oxophosphanium
CID 70914148
3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399620
3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90401215
3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399587
bis[3-[[4-fluoro-5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium
CID 90218583
3-[[4-[5-(4-chlorophenyl)pentylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227462
3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218748
3-[[5-chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
CID 78322356
3-[[3-fluoro-4-(5-methyl-5-phenylhexyl)sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227906

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90399571) is 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium is O=[P+](O)OCCCNCc1cc(F)c(CCCCCCc2ccccc2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is TZGGPRXGJXRNDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28FN2O3P/c22-21-15-20(17-23-13-8-14-27-28(25)26)24-16-19(21)12-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,10-11,15-16,23H,1-2,4,7-9,12-14,17H2/p+1.
What are the key properties of 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 407.45 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90399571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).