(3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide

C10H16IN3O — CID 43112145

IUPAC(3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide
SMILESC[n+]1ccn(C(=O)N2CCCCC2)c1.[I-]
InChIInChI=1S/C10H16N3O.HI/c1-11-7-8-13(9-11)10(14)12-5-3-2-4-6-12;/h7-9H,2-6H2,1H3;1H/q+1;/p-1
InChIKeyDYUXQBJBOJUEQQ-UHFFFAOYSA-M
MW321.16 g/mol
LogP-2.23
Rot. Bonds

About (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide

(3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide (PubChem CID 43112145) has the molecular formula C10H16IN3O and a molecular weight of 321.16 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide
PubChem CID43112145
Molecular FormulaC10H16IN3O
Molecular Weight321.16 g/mol
Exact Mass321.03
IUPAC Name(3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide
SMILESC[n+]1ccn(C(=O)N2CCCCC2)c1.[I-]
InChIInChI=1S/C10H16N3O.HI/c1-11-7-8-13(9-11)10(14)12-5-3-2-4-6-12;/h7-9H,2-6H2,1H3;1H/q+1;/p-1
InChIKeyDYUXQBJBOJUEQQ-UHFFFAOYSA-M
XLogP-2.23
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 5-2.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide (CID 43112145) is (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide is C[n+]1ccn(C(=O)N2CCCCC2)c1.[I-].
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide?
The InChIKey is DYUXQBJBOJUEQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N3O.HI/c1-11-7-8-13(9-11)10(14)12-5-3-2-4-6-12;/h7-9H,2-6H2,1H3;1H/q+1;/p-1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide?
(3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide has a molecular weight of 321.16 g/mol, XLogP of -2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-3-ium-1-yl)-piperidin-1-ylmethanone iodide is sourced from PubChem (CID 43112145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).