1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide

C12H15IN2O2 — CID 45266321

IUPAC1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide
SMILESC[n+]1ccc(CCN2C(=O)CCC2=O)cc1.[I-]
InChIInChI=1S/C12H15N2O2.HI/c1-13-7-4-10(5-8-13)6-9-14-11(15)2-3-12(14)16;/h4-5,7-8H,2-3,6,9H2,1H3;1H/q+1;/p-1
InChIKeyHZOLRPCGNXWNEV-UHFFFAOYSA-M
MW346.17 g/mol
LogP-2.79
Rot. Bonds3

About 1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide

1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide (PubChem CID 45266321) has the molecular formula C12H15IN2O2 and a molecular weight of 346.17 g/mol. Its IUPAC name is 1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide.

Molecular Properties

Compound Name1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide
PubChem CID45266321
Molecular FormulaC12H15IN2O2
Molecular Weight346.17 g/mol
Exact Mass346.02
IUPAC Name1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide
SMILESC[n+]1ccc(CCN2C(=O)CCC2=O)cc1.[I-]
InChIInChI=1S/C12H15N2O2.HI/c1-13-7-4-10(5-8-13)6-9-14-11(15)2-3-12(14)16;/h4-5,7-8H,2-3,6,9H2,1H3;1H/q+1;/p-1
InChIKeyHZOLRPCGNXWNEV-UHFFFAOYSA-M
XLogP-2.79
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide?
The IUPAC name of 1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide (CID 45266321) is 1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide.
What is the SMILES notation for 1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide?
The canonical SMILES for 1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide is C[n+]1ccc(CCN2C(=O)CCC2=O)cc1.[I-].
What is the InChIKey of 1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide?
The InChIKey is HZOLRPCGNXWNEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N2O2.HI/c1-13-7-4-10(5-8-13)6-9-14-11(15)2-3-12(14)16;/h4-5,7-8H,2-3,6,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide?
1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide has a molecular weight of 346.17 g/mol, XLogP of -2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyrrolidine-2,5-dione iodide is sourced from PubChem (CID 45266321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).