[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate

C21H28N3O3S+ — CID 177226657

IUPAC[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate
SMILESCCCCCCOc1nsnc1C1=CCC[NH+](COC(=O)c2ccccc2)C1
InChIInChI=1S/C21H27N3O3S/c1-2-3-4-8-14-26-20-19(22-28-23-20)18-12-9-13-24(15-18)16-27-21(25)17-10-6-5-7-11-17/h5-7,10-12H,2-4,8-9,13-16H2,1H3/p+1
InChIKeyZQDVJUPUUQMJIE-UHFFFAOYSA-O
MW402.54 g/mol
LogP2.98
Rot. Bonds10

About [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate

[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate (PubChem CID 177226657) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate
PubChem CID177226657
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate
SMILESCCCCCCOc1nsnc1C1=CCC[NH+](COC(=O)c2ccccc2)C1
InChIInChI=1S/C21H27N3O3S/c1-2-3-4-8-14-26-20-19(22-28-23-20)18-12-9-13-24(15-18)16-27-21(25)17-10-6-5-7-11-17/h5-7,10-12H,2-4,8-9,13-16H2,1H3/p+1
InChIKeyZQDVJUPUUQMJIE-UHFFFAOYSA-O
XLogP2.98
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[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
hexyl benzoate
CID 23235
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
[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
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
[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
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-phenylmethyl] N-tridecylcarbamate
CID 177226178
2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid
CID 57000720
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate?
The IUPAC name of [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate (CID 177226657) is [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate.
What is the SMILES notation for [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate?
The canonical SMILES for [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate is CCCCCCOc1nsnc1C1=CCC[NH+](COC(=O)c2ccccc2)C1.
What is the InChIKey of [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate?
The InChIKey is ZQDVJUPUUQMJIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-2-3-4-8-14-26-20-19(22-28-23-20)18-12-9-13-24(15-18)16-27-21(25)17-10-6-5-7-11-17/h5-7,10-12H,2-4,8-9,13-16H2,1H3/p+1.
What are the key properties of [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate?
[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate has a molecular weight of 402.54 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl benzoate is sourced from PubChem (CID 177226657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).