tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium

C60H91N3O7P+ — CID 169006227

IUPACtris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium
SMILESCCc1ccc(CCCCCCCCC(=O)N2CC(O[P+](O)(OC3CN(C(=O)CCCCCCCCc4ccc(CC)cc4)C3)OC3CN(C(=O)CCCCCCCCc4ccc(CC)cc4)C3)C2)cc1
InChIInChI=1S/C60H91N3O7P/c1-4-49-31-37-52(38-32-49)25-19-13-7-10-16-22-28-58(64)61-43-55(44-61)68-71(67,69-56-45-62(46-56)59(65)29-23-17-11-8-14-20-26-53-39-33-50(5-2)34-40-53)70-57-47-63(48-57)60(66)30-24-18-12-9-15-21-27-54-41-35-51(6-3)36-42-54/h31-42,55-57,67H,4-30,43-48H2,1-3H3/q+1
InChIKeyHDDWLKXBKFLUAI-UHFFFAOYSA-N
MW997.38 g/mol
LogP12.95
Rot. Bonds36

About tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium

tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium (PubChem CID 169006227) has the molecular formula C60H91N3O7P+ and a molecular weight of 997.38 g/mol. Its IUPAC name is tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium.

Molecular Properties

Compound Nametris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium
PubChem CID169006227
Molecular FormulaC60H91N3O7P+
Molecular Weight997.38 g/mol
Exact Mass996.66
IUPAC Nametris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium
SMILESCCc1ccc(CCCCCCCCC(=O)N2CC(O[P+](O)(OC3CN(C(=O)CCCCCCCCc4ccc(CC)cc4)C3)OC3CN(C(=O)CCCCCCCCc4ccc(CC)cc4)C3)C2)cc1
InChIInChI=1S/C60H91N3O7P/c1-4-49-31-37-52(38-32-49)25-19-13-7-10-16-22-28-58(64)61-43-55(44-61)68-71(67,69-56-45-62(46-56)59(65)29-23-17-11-8-14-20-26-53-39-33-50(5-2)34-40-53)70-57-47-63(48-57)60(66)30-24-18-12-9-15-21-27-54-41-35-51(6-3)36-42-54/h31-42,55-57,67H,4-30,43-48H2,1-3H3/q+1
InChIKeyHDDWLKXBKFLUAI-UHFFFAOYSA-N
XLogP12.95
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.38
LogP ≤ 512.95
H-Bond Donors ≤ 51
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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Related Compounds

tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate
CID 156692939
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride
CID 120656106
[1-[9-(4-cyclohexylphenyl)nonanoyl]azetidin-3-yl] dihydrogen phosphate
CID 156692809
3-(4-ethylphenyl)-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 110749751
6-[4-(4-ethylphenyl)phenyl]-N-hydroxyhexanamide
CID 142170347
15-(4-hydroxyphenyl)-1-pyrrolidin-1-ylpentadecan-1-one
CID 11794613
13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
CID 10716127
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 119645010
[1-[5-(2-nonylphenyl)pentanoyl]azetidin-3-yl] dihydrogen phosphate
CID 168720797
tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate
CID 156692816

Frequently Asked Questions

What is the IUPAC name of tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium?
The IUPAC name of tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium (CID 169006227) is tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium.
What is the SMILES notation for tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium?
The canonical SMILES for tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium is CCc1ccc(CCCCCCCCC(=O)N2CC(O[P+](O)(OC3CN(C(=O)CCCCCCCCc4ccc(CC)cc4)C3)OC3CN(C(=O)CCCCCCCCc4ccc(CC)cc4)C3)C2)cc1.
What is the InChIKey of tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium?
The InChIKey is HDDWLKXBKFLUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H91N3O7P/c1-4-49-31-37-52(38-32-49)25-19-13-7-10-16-22-28-58(64)61-43-55(44-61)68-71(67,69-56-45-62(46-56)59(65)29-23-17-11-8-14-20-26-53-39-33-50(5-2)34-40-53)70-57-47-63(48-57)60(66)30-24-18-12-9-15-21-27-54-41-35-51(6-3)36-42-54/h31-42,55-57,67H,4-30,43-48H2,1-3H3/q+1.
What are the key properties of tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium?
tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium has a molecular weight of 997.38 g/mol, XLogP of 12.95, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[1-[9-(4-ethylphenyl)nonanoyl]azetidin-3-yl]oxy]-hydroxyphosphanium is sourced from PubChem (CID 169006227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).