3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide

C21H32INO4 — CID 44655948

IUPAC3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide
SMILESCCCCOCc1ccc2oc(C(=O)OC(C)CC[N+](C)(C)C)cc2c1.[I-]
InChIInChI=1S/C21H32NO4.HI/c1-6-7-12-24-15-17-8-9-19-18(13-17)14-20(26-19)21(23)25-16(2)10-11-22(3,4)5;/h8-9,13-14,16H,6-7,10-12,15H2,1-5H3;1H/q+1;/p-1
InChIKeyROFWOKJOFJDXJE-UHFFFAOYSA-M
MW489.39 g/mol
LogP1.40
Rot. Bonds10

About 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide

3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide (PubChem CID 44655948) has the molecular formula C21H32INO4 and a molecular weight of 489.39 g/mol. Its IUPAC name is 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide
PubChem CID44655948
Molecular FormulaC21H32INO4
Molecular Weight489.39 g/mol
Exact Mass489.14
IUPAC Name3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide
SMILESCCCCOCc1ccc2oc(C(=O)OC(C)CC[N+](C)(C)C)cc2c1.[I-]
InChIInChI=1S/C21H32NO4.HI/c1-6-7-12-24-15-17-8-9-19-18(13-17)14-20(26-19)21(23)25-16(2)10-11-22(3,4)5;/h8-9,13-14,16H,6-7,10-12,15H2,1-5H3;1H/q+1;/p-1
InChIKeyROFWOKJOFJDXJE-UHFFFAOYSA-M
XLogP1.40
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium
CID 3756799
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate
CID 91575458
dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
CID 7033522
2-(diethylamino)ethyl 5-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 3145406
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 106199383
[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate
CID 45067897
2-(butoxymethyl)-6-methylnaphthalene
CID 58718918
5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690744
tetradecan-2-yl 5-formylfuran-2-carboxylate
CID 171650424
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810

Frequently Asked Questions

What is the IUPAC name of 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide?
The IUPAC name of 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide (CID 44655948) is 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide.
What is the SMILES notation for 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide?
The canonical SMILES for 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide is CCCCOCc1ccc2oc(C(=O)OC(C)CC[N+](C)(C)C)cc2c1.[I-].
What is the InChIKey of 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide?
The InChIKey is ROFWOKJOFJDXJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32NO4.HI/c1-6-7-12-24-15-17-8-9-19-18(13-17)14-20(26-19)21(23)25-16(2)10-11-22(3,4)5;/h8-9,13-14,16H,6-7,10-12,15H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide?
3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide has a molecular weight of 489.39 g/mol, XLogP of 1.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide is sourced from PubChem (CID 44655948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).