2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide

C17H22INO4 — CID 45127728

IUPAC2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
SMILESCc1ccc2oc(C(=O)OCC[N+]3(C)CCOCC3)cc2c1.[I-]
InChIInChI=1S/C17H22NO4.HI/c1-13-3-4-15-14(11-13)12-16(22-15)17(19)21-10-7-18(2)5-8-20-9-6-18;/h3-4,11-12H,5-10H2,1-2H3;1H/q+1;/p-1
InChIKeyLTFHARDZBGYRRQ-UHFFFAOYSA-M
MW431.27 g/mol
LogP-0.62
Rot. Bonds4

About 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide

2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide (PubChem CID 45127728) has the molecular formula C17H22INO4 and a molecular weight of 431.27 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
PubChem CID45127728
Molecular FormulaC17H22INO4
Molecular Weight431.27 g/mol
Exact Mass431.06
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide
SMILESCc1ccc2oc(C(=O)OCC[N+]3(C)CCOCC3)cc2c1.[I-]
InChIInChI=1S/C17H22NO4.HI/c1-13-3-4-15-14(11-13)12-16(22-15)17(19)21-10-7-18(2)5-8-20-9-6-18;/h3-4,11-12H,5-10H2,1-2H3;1H/q+1;/p-1
InChIKeyLTFHARDZBGYRRQ-UHFFFAOYSA-M
XLogP-0.62
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide (CID 45127728) is 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide is Cc1ccc2oc(C(=O)OCC[N+]3(C)CCOCC3)cc2c1.[I-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide?
The InChIKey is LTFHARDZBGYRRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22NO4.HI/c1-13-3-4-15-14(11-13)12-16(22-15)17(19)21-10-7-18(2)5-8-20-9-6-18;/h3-4,11-12H,5-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide?
2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide has a molecular weight of 431.27 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)ethyl 5-methyl-1-benzofuran-2-carboxylate iodide is sourced from PubChem (CID 45127728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).