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

C20H29N4OS+ — CID 172567344

IUPAC3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(Cc2cccnc2)C1
InChIInChI=1S/C20H29N4OS/c1-3-4-5-6-13-25-20-19(22-26-23-20)18-10-8-12-24(2,16-18)15-17-9-7-11-21-14-17/h7,9-11,14H,3-6,8,12-13,15-16H2,1-2H3/q+1
InChIKeyXHQALBXBWAKUPW-UHFFFAOYSA-N
MW373.55 g/mol
LogP4.33
Rot. Bonds9

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

3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole (PubChem CID 172567344) has the molecular formula C20H29N4OS+ and a molecular weight of 373.55 g/mol. Its IUPAC name is 3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole
PubChem CID172567344
Molecular FormulaC20H29N4OS+
Molecular Weight373.55 g/mol
Exact Mass373.21
IUPAC Name3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1C1=CCC[N+](C)(Cc2cccnc2)C1
InChIInChI=1S/C20H29N4OS/c1-3-4-5-6-13-25-20-19(22-26-23-20)18-10-8-12-24(2,16-18)15-17-9-7-11-21-14-17/h7,9-11,14H,3-6,8,12-13,15-16H2,1-2H3/q+1
InChIKeyXHQALBXBWAKUPW-UHFFFAOYSA-N
XLogP4.33
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole?
The IUPAC name of 3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole (CID 172567344) is 3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole?
The canonical SMILES for 3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole is CCCCCCOc1nsnc1C1=CCC[N+](C)(Cc2cccnc2)C1.
What is the InChIKey of 3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole?
The InChIKey is XHQALBXBWAKUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N4OS/c1-3-4-5-6-13-25-20-19(22-26-23-20)18-10-8-12-24(2,16-18)15-17-9-7-11-21-14-17/h7,9-11,14H,3-6,8,12-13,15-16H2,1-2H3/q+1.
What are the key properties of 3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole?
3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole has a molecular weight of 373.55 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-[1-methyl-1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-1,2,5-thiadiazole is sourced from PubChem (CID 172567344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).