(3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone

C13H22N3O2+ — CID 102744998

IUPAC(3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CC(C)(C)OC(C)(C)C2)c1
InChIInChI=1S/C13H22N3O2/c1-12(2)8-16(9-13(3,4)18-12)11(17)15-7-6-14(5)10-15/h6-7,10H,8-9H2,1-5H3/q+1
InChIKeyHGLBPZPIQQKLDV-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.17
Rot. Bonds

About (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone

(3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone (PubChem CID 102744998) has the molecular formula C13H22N3O2+ and a molecular weight of 252.34 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
PubChem CID102744998
Molecular FormulaC13H22N3O2+
Molecular Weight252.34 g/mol
Exact Mass252.17
IUPAC Name(3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CC(C)(C)OC(C)(C)C2)c1
InChIInChI=1S/C13H22N3O2/c1-12(2)8-16(9-13(3,4)18-12)11(17)15-7-6-14(5)10-15/h6-7,10H,8-9H2,1-5H3/q+1
InChIKeyHGLBPZPIQQKLDV-UHFFFAOYSA-N
XLogP1.17
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone (CID 102744998) is (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone is C[n+]1ccn(C(=O)N2CC(C)(C)OC(C)(C)C2)c1.
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone?
The InChIKey is HGLBPZPIQQKLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3O2/c1-12(2)8-16(9-13(3,4)18-12)11(17)15-7-6-14(5)10-15/h6-7,10H,8-9H2,1-5H3/q+1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone?
(3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone has a molecular weight of 252.34 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone is sourced from PubChem (CID 102744998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).