(3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide

C9H14IN3O2 — CID 11220989

IUPAC(3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide
SMILESC[n+]1ccn(C(=O)N2CCOCC2)c1.[I-]
InChIInChI=1S/C9H14N3O2.HI/c1-10-2-3-12(8-10)9(13)11-4-6-14-7-5-11;/h2-3,8H,4-7H2,1H3;1H/q+1;/p-1
InChIKeyVYQYJJLRFOBIIF-UHFFFAOYSA-M
MW323.13 g/mol
LogP-3.38
Rot. Bonds

About (3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide

(3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide (PubChem CID 11220989) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide
PubChem CID11220989
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name(3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide
SMILESC[n+]1ccn(C(=O)N2CCOCC2)c1.[I-]
InChIInChI=1S/C9H14N3O2.HI/c1-10-2-3-12(8-10)9(13)11-4-6-14-7-5-11;/h2-3,8H,4-7H2,1H3;1H/q+1;/p-1
InChIKeyVYQYJJLRFOBIIF-UHFFFAOYSA-M
XLogP-3.38
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 5-3.38
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 (3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide (CID 11220989) is (3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide is C[n+]1ccn(C(=O)N2CCOCC2)c1.[I-].
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide?
The InChIKey is VYQYJJLRFOBIIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N3O2.HI/c1-10-2-3-12(8-10)9(13)11-4-6-14-7-5-11;/h2-3,8H,4-7H2,1H3;1H/q+1;/p-1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide?
(3-methylimidazol-3-ium-1-yl)-morpholin-4-ylmethanone iodide has a molecular weight of 323.13 g/mol, XLogP of -3.38, 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)-morpholin-4-ylmethanone iodide is sourced from PubChem (CID 11220989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).