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

C19H28N3O4S+ — CID 172566603

IUPAC4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(Cc2oc(=O)oc2C)C1
InChIInChI=1S/C19H28N3O4S/c1-4-5-6-7-11-24-18-17(20-27-21-18)15-9-8-10-22(3,12-15)13-16-14(2)25-19(23)26-16/h9H,4-8,10-13H2,1-3H3/q+1
InChIKeyNFYJNTKIYITQCD-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.79
Rot. Bonds9

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

4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 172566603) has the molecular formula C19H28N3O4S+ and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
PubChem CID172566603
Molecular FormulaC19H28N3O4S+
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC Name4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(Cc2oc(=O)oc2C)C1
InChIInChI=1S/C19H28N3O4S/c1-4-5-6-7-11-24-18-17(20-27-21-18)15-9-8-10-22(3,12-15)13-16-14(2)25-19(23)26-16/h9H,4-8,10-13H2,1-3H3/q+1
InChIKeyNFYJNTKIYITQCD-UHFFFAOYSA-N
XLogP3.79
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.79
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'}

Analyze 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one with MolForge

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Related Compounds

3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole
CID 172567344
[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
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
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
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
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-O-tert-butyl 1-O-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate iodide
CID 172566988
[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
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
1-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]decyl propan-2-yl carbonate;methoxymethane
CID 177225985
[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
3-hexoxy-4-[1-methyl-1-(1-tridec-1-en-2-yloxyethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole
CID 177224638

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?
The IUPAC name of 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (CID 172566603) is 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is CCCCCCOc1nsnc1C1=CCC[N+](C)(Cc2oc(=O)oc2C)C1.
What is the InChIKey of 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?
The InChIKey is NFYJNTKIYITQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N3O4S/c1-4-5-6-7-11-24-18-17(20-27-21-18)15-9-8-10-22(3,12-15)13-16-14(2)25-19(23)26-16/h9H,4-8,10-13H2,1-3H3/q+1.
What are the key properties of 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one?
4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one has a molecular weight of 394.52 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 172566603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).