(1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide

C12H17IN2O — CID 21176229

IUPAC(1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide
SMILESC[n+]1ccc(C(=O)N2CCCCC2)cc1.[I-]
InChIInChI=1S/C12H17N2O.HI/c1-13-9-5-11(6-10-13)12(15)14-7-3-2-4-8-14;/h5-6,9-10H,2-4,7-8H2,1H3;1H/q+1;/p-1
InChIKeyVRZGTZPVICPGJT-UHFFFAOYSA-M
MW332.19 g/mol
LogP-1.86
Rot. Bonds1

About (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide

(1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide (PubChem CID 21176229) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide.

Molecular Properties

Compound Name(1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide
PubChem CID21176229
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name(1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide
SMILESC[n+]1ccc(C(=O)N2CCCCC2)cc1.[I-]
InChIInChI=1S/C12H17N2O.HI/c1-13-9-5-11(6-10-13)12(15)14-7-3-2-4-8-14;/h5-6,9-10H,2-4,7-8H2,1H3;1H/q+1;/p-1
InChIKeyVRZGTZPVICPGJT-UHFFFAOYSA-M
XLogP-1.86
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 5-1.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide?
The IUPAC name of (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide (CID 21176229) is (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide.
What is the SMILES notation for (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide?
The canonical SMILES for (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide is C[n+]1ccc(C(=O)N2CCCCC2)cc1.[I-].
What is the InChIKey of (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide?
The InChIKey is VRZGTZPVICPGJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N2O.HI/c1-13-9-5-11(6-10-13)12(15)14-7-3-2-4-8-14;/h5-6,9-10H,2-4,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide?
(1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide has a molecular weight of 332.19 g/mol, XLogP of -1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyridin-1-ium-4-yl)-piperidin-1-ylmethanone iodide is sourced from PubChem (CID 21176229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).