3-chloro-1-propylpyridin-1-ium iodide

C8H11ClIN — CID 139697435

IUPAC3-chloro-1-propylpyridin-1-ium iodide
SMILESCCC[n+]1cccc(Cl)c1.[I-]
InChIInChI=1S/C8H11ClN.HI/c1-2-5-10-6-3-4-8(9)7-10;/h3-4,6-7H,2,5H2,1H3;1H/q+1;/p-1
InChIKeyLDNPGCIAEORGSH-UHFFFAOYSA-M
MW283.54 g/mol
LogP-0.96
Rot. Bonds2

About 3-chloro-1-propylpyridin-1-ium iodide

3-chloro-1-propylpyridin-1-ium iodide (PubChem CID 139697435) has the molecular formula C8H11ClIN and a molecular weight of 283.54 g/mol. Its IUPAC name is 3-chloro-1-propylpyridin-1-ium iodide.

Molecular Properties

Compound Name3-chloro-1-propylpyridin-1-ium iodide
PubChem CID139697435
Molecular FormulaC8H11ClIN
Molecular Weight283.54 g/mol
Exact Mass282.96
IUPAC Name3-chloro-1-propylpyridin-1-ium iodide
SMILESCCC[n+]1cccc(Cl)c1.[I-]
InChIInChI=1S/C8H11ClN.HI/c1-2-5-10-6-3-4-8(9)7-10;/h3-4,6-7H,2,5H2,1H3;1H/q+1;/p-1
InChIKeyLDNPGCIAEORGSH-UHFFFAOYSA-M
XLogP-0.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.54
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-chloro-1-propylpyridin-1-ium iodide?
The IUPAC name of 3-chloro-1-propylpyridin-1-ium iodide (CID 139697435) is 3-chloro-1-propylpyridin-1-ium iodide.
What is the SMILES notation for 3-chloro-1-propylpyridin-1-ium iodide?
The canonical SMILES for 3-chloro-1-propylpyridin-1-ium iodide is CCC[n+]1cccc(Cl)c1.[I-].
What is the InChIKey of 3-chloro-1-propylpyridin-1-ium iodide?
The InChIKey is LDNPGCIAEORGSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11ClN.HI/c1-2-5-10-6-3-4-8(9)7-10;/h3-4,6-7H,2,5H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-chloro-1-propylpyridin-1-ium iodide?
3-chloro-1-propylpyridin-1-ium iodide has a molecular weight of 283.54 g/mol, XLogP of -0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-propylpyridin-1-ium iodide is sourced from PubChem (CID 139697435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).