2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide

C14H20INO4 — CID 44656442

IUPAC2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide
SMILESCC(C[N+](C)(C)C)OC(=O)c1ccc2c(c1)OCO2.[I-]
InChIInChI=1S/C14H20NO4.HI/c1-10(8-15(2,3)4)19-14(16)11-5-6-12-13(7-11)18-9-17-12;/h5-7,10H,8-9H2,1-4H3;1H/q+1;/p-1
InChIKeyIBIGVUXZLBQGLM-UHFFFAOYSA-M
MW393.22 g/mol
LogP-1.33
Rot. Bonds4

About 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide

2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide (PubChem CID 44656442) has the molecular formula C14H20INO4 and a molecular weight of 393.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide
PubChem CID44656442
Molecular FormulaC14H20INO4
Molecular Weight393.22 g/mol
Exact Mass393.04
IUPAC Name2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide
SMILESCC(C[N+](C)(C)C)OC(=O)c1ccc2c(c1)OCO2.[I-]
InChIInChI=1S/C14H20NO4.HI/c1-10(8-15(2,3)4)19-14(16)11-5-6-12-13(7-11)18-9-17-12;/h5-7,10H,8-9H2,1-4H3;1H/q+1;/p-1
InChIKeyIBIGVUXZLBQGLM-UHFFFAOYSA-M
XLogP-1.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 5-1.33
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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Related Compounds

[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
CID 6937251
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
propan-2-yl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515396
1-morpholin-4-ylpropan-2-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 654982
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2628710

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide (CID 44656442) is 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide is CC(C[N+](C)(C)C)OC(=O)c1ccc2c(c1)OCO2.[I-].
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide?
The InChIKey is IBIGVUXZLBQGLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NO4.HI/c1-10(8-15(2,3)4)19-14(16)11-5-6-12-13(7-11)18-9-17-12;/h5-7,10H,8-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide?
2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide has a molecular weight of 393.22 g/mol, XLogP of -1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide is sourced from PubChem (CID 44656442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).