[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate

C25H34N2O6PS+ — CID 177226184

IUPAC[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate
SMILESCCCCCCOc1nsnc1C1=CCC[P+](O)(COC(=O)Cc2ccccc2OC(=O)CC)C1
InChIInChI=1S/C25H34N2O6PS/c1-3-5-6-9-14-31-25-24(26-35-27-25)20-12-10-15-34(30,17-20)18-32-23(29)16-19-11-7-8-13-21(19)33-22(28)4-2/h7-8,11-13,30H,3-6,9-10,14-18H2,1-2H3/q+1
InChIKeyXJVFZFOUURMVGA-UHFFFAOYSA-N
MW521.60 g/mol
LogP5.27
Rot. Bonds13

About [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate

[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate (PubChem CID 177226184) has the molecular formula C25H34N2O6PS+ and a molecular weight of 521.60 g/mol. Its IUPAC name is [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate
PubChem CID177226184
Molecular FormulaC25H34N2O6PS+
Molecular Weight521.60 g/mol
Exact Mass521.19
IUPAC Name[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate
SMILESCCCCCCOc1nsnc1C1=CCC[P+](O)(COC(=O)Cc2ccccc2OC(=O)CC)C1
InChIInChI=1S/C25H34N2O6PS/c1-3-5-6-9-14-31-25-24(26-35-27-25)20-12-10-15-34(30,17-20)18-32-23(29)16-19-11-7-8-13-21(19)33-22(28)4-2/h7-8,11-13,30H,3-6,9-10,14-18H2,1-2H3/q+1
InChIKeyXJVFZFOUURMVGA-UHFFFAOYSA-N
XLogP5.27
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] 2-methylpropanoate iodide
CID 172566772
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 2-methylpropanoate
CID 172566800
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] hexyl carbonate
CID 177225999
1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] 16-O-propan-2-yl hexadecanedioate
CID 177226212
[3-[3-(4-hexoxy-1,2,5-thiadiazol-3-yl)cyclohex-3-en-1-yl]-2-methylpropyl] 4-oxopentanoate
CID 177225833
(2-hexylphenyl) propanoate
CID 173224312
[1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-phenylethyl] hexadecanoate iodide
CID 172566984
butyl [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] carbonate;ethane;methanol
CID 177224660
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
butyl [1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2-methylpropyl] carbonate iodide
CID 172566970
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] decanoate
CID 172567652
[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate iodide
CID 172567058

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate?
The IUPAC name of [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate (CID 177226184) is [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate.
What is the SMILES notation for [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate?
The canonical SMILES for [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate is CCCCCCOc1nsnc1C1=CCC[P+](O)(COC(=O)Cc2ccccc2OC(=O)CC)C1.
What is the InChIKey of [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate?
The InChIKey is XJVFZFOUURMVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6PS/c1-3-5-6-9-14-31-25-24(26-35-27-25)20-12-10-15-34(30,17-20)18-32-23(29)16-19-11-7-8-13-21(19)33-22(28)4-2/h7-8,11-13,30H,3-6,9-10,14-18H2,1-2H3/q+1.
What are the key properties of [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate?
[2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate has a molecular weight of 521.60 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-hydroxy-3,6-dihydro-2H-phosphinin-1-ium-1-yl]methoxy]-2-oxoethyl]phenyl] propanoate is sourced from PubChem (CID 177226184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).