tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide

C16H20INO2 — CID 159810728

IUPACtert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide
SMILESCC(C)(C)OC(=O)CCc1[nH+]ccc2ccccc12.[I-]
InChIInChI=1S/C16H19NO2.HI/c1-16(2,3)19-15(18)9-8-14-13-7-5-4-6-12(13)10-11-17-14;/h4-7,10-11H,8-9H2,1-3H3;1H
InChIKeyNKZIARYPJMQBNU-UHFFFAOYSA-N
MW385.25 g/mol
LogP-0.07
Rot. Bonds3

About tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide

tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide (PubChem CID 159810728) has the molecular formula C16H20INO2 and a molecular weight of 385.25 g/mol. Its IUPAC name is tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide.

Molecular Properties

Compound Nametert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide
PubChem CID159810728
Molecular FormulaC16H20INO2
Molecular Weight385.25 g/mol
Exact Mass385.05
IUPAC Nametert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide
SMILESCC(C)(C)OC(=O)CCc1[nH+]ccc2ccccc12.[I-]
InChIInChI=1S/C16H19NO2.HI/c1-16(2,3)19-15(18)9-8-14-13-7-5-4-6-12(13)10-11-17-14;/h4-7,10-11H,8-9H2,1-3H3;1H
InChIKeyNKZIARYPJMQBNU-UHFFFAOYSA-N
XLogP-0.07
TPSA40.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide?
The IUPAC name of tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide (CID 159810728) is tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide.
What is the SMILES notation for tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide?
The canonical SMILES for tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide is CC(C)(C)OC(=O)CCc1[nH+]ccc2ccccc12.[I-].
What is the InChIKey of tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide?
The InChIKey is NKZIARYPJMQBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.HI/c1-16(2,3)19-15(18)9-8-14-13-7-5-4-6-12(13)10-11-17-14;/h4-7,10-11H,8-9H2,1-3H3;1H.
What are the key properties of tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide?
tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide has a molecular weight of 385.25 g/mol, XLogP of -0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isoquinolin-2-ium-1-ylpropanoate iodide is sourced from PubChem (CID 159810728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).