3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide

C11H14IN3O2S — CID 45141996

IUPAC3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide
SMILESC[n+]1cccc(-c2nsnc2OCCCO)c1.[I-]
InChIInChI=1S/C11H14N3O2S.HI/c1-14-5-2-4-9(8-14)10-11(13-17-12-10)16-7-3-6-15;/h2,4-5,8,15H,3,6-7H2,1H3;1H/q+1;/p-1
InChIKeyXPRWSASKZRARIY-UHFFFAOYSA-M
MW379.22 g/mol
LogP-2.21
Rot. Bonds5

About 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide

3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide (PubChem CID 45141996) has the molecular formula C11H14IN3O2S and a molecular weight of 379.22 g/mol. Its IUPAC name is 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide.

Molecular Properties

Compound Name3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide
PubChem CID45141996
Molecular FormulaC11H14IN3O2S
Molecular Weight379.22 g/mol
Exact Mass378.99
IUPAC Name3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide
SMILESC[n+]1cccc(-c2nsnc2OCCCO)c1.[I-]
InChIInChI=1S/C11H14N3O2S.HI/c1-14-5-2-4-9(8-14)10-11(13-17-12-10)16-7-3-6-15;/h2,4-5,8,15H,3,6-7H2,1H3;1H/q+1;/p-1
InChIKeyXPRWSASKZRARIY-UHFFFAOYSA-M
XLogP-2.21
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide?
The IUPAC name of 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide (CID 45141996) is 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide.
What is the SMILES notation for 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide?
The canonical SMILES for 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide is C[n+]1cccc(-c2nsnc2OCCCO)c1.[I-].
What is the InChIKey of 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide?
The InChIKey is XPRWSASKZRARIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N3O2S.HI/c1-14-5-2-4-9(8-14)10-11(13-17-12-10)16-7-3-6-15;/h2,4-5,8,15H,3,6-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide?
3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide has a molecular weight of 379.22 g/mol, XLogP of -2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol iodide is sourced from PubChem (CID 45141996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).