(4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide

C14H17IN4O — CID 63777859

IUPAC(4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESCN1CCN(C(=O)n2cc[n+](C)c2)c2ccccc21.[I-]
InChIInChI=1S/C14H17N4O.HI/c1-15-7-9-17(11-15)14(19)18-10-8-16(2)12-5-3-4-6-13(12)18;/h3-7,9,11H,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyFEBCTSPZFDNLIT-UHFFFAOYSA-M
MW384.22 g/mol
LogP-1.76
Rot. Bonds

About (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide

(4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide (PubChem CID 63777859) has the molecular formula C14H17IN4O and a molecular weight of 384.22 g/mol. Its IUPAC name is (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide.

Molecular Properties

Compound Name(4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
PubChem CID63777859
Molecular FormulaC14H17IN4O
Molecular Weight384.22 g/mol
Exact Mass384.04
IUPAC Name(4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESCN1CCN(C(=O)n2cc[n+](C)c2)c2ccccc21.[I-]
InChIInChI=1S/C14H17N4O.HI/c1-15-7-9-17(11-15)14(19)18-10-8-16(2)12-5-3-4-6-13(12)18;/h3-7,9,11H,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyFEBCTSPZFDNLIT-UHFFFAOYSA-M
XLogP-1.76
TPSA32.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The IUPAC name of (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide (CID 63777859) is (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide.
What is the SMILES notation for (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The canonical SMILES for (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide is CN1CCN(C(=O)n2cc[n+](C)c2)c2ccccc21.[I-].
What is the InChIKey of (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The InChIKey is FEBCTSPZFDNLIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N4O.HI/c1-15-7-9-17(11-15)14(19)18-10-8-16(2)12-5-3-4-6-13(12)18;/h3-7,9,11H,8,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide has a molecular weight of 384.22 g/mol, XLogP of -1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide is sourced from PubChem (CID 63777859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).