[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate

C23H33N4O3S+ — CID 172567406

IUPAC[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)CC)c2cccnc2)C1
InChIInChI=1S/C23H33N4O3S/c1-4-6-7-8-15-29-22-21(25-31-26-22)19-12-10-14-27(3,17-19)23(30-20(28)5-2)18-11-9-13-24-16-18/h9,11-13,16,23H,4-8,10,14-15,17H2,1-3H3/q+1
InChIKeyALPZKFFOPYKLGE-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.78
Rot. Bonds11

About [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate

[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate (PubChem CID 172567406) has the molecular formula C23H33N4O3S+ and a molecular weight of 445.61 g/mol. Its IUPAC name is [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate.

Molecular Properties

Compound Name[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate
PubChem CID172567406
Molecular FormulaC23H33N4O3S+
Molecular Weight445.61 g/mol
Exact Mass445.23
IUPAC Name[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)CC)c2cccnc2)C1
InChIInChI=1S/C23H33N4O3S/c1-4-6-7-8-15-29-22-21(25-31-26-22)19-12-10-14-27(3,17-19)23(30-20(28)5-2)18-11-9-13-24-16-18/h9,11-13,16,23H,4-8,10,14-15,17H2,1-3H3/q+1
InChIKeyALPZKFFOPYKLGE-UHFFFAOYSA-N
XLogP4.78
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[[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
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
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
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl carbonochloridate
CID 177224764
3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole
CID 172567344
[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
[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
[cyclobutyl-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] hexadecanoate iodide
CID 172567387
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]decyl 3-methylbutanoate iodide
CID 172566949
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]hexadecyl 3-methylbutanoate iodide
CID 172567030
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]dodecyl 3-methylbutanoate iodide
CID 172566844
[[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

Frequently Asked Questions

What is the IUPAC name of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate?
The IUPAC name of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate (CID 172567406) is [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate.
What is the SMILES notation for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate?
The canonical SMILES for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate is CCCCCCOc1nsnc1C1=CCC[N+](C)(C(OC(=O)CC)c2cccnc2)C1.
What is the InChIKey of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate?
The InChIKey is ALPZKFFOPYKLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N4O3S/c1-4-6-7-8-15-29-22-21(25-31-26-22)19-12-10-14-27(3,17-19)23(30-20(28)5-2)18-11-9-13-24-16-18/h9,11-13,16,23H,4-8,10,14-15,17H2,1-3H3/q+1.
What are the key properties of [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate?
[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate has a molecular weight of 445.61 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-pyridin-3-ylmethyl] propanoate is sourced from PubChem (CID 172567406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).