2-but-2-enylisoquinolin-2-ium bromide

C13H14BrN — CID 171336466

IUPAC2-but-2-enylisoquinolin-2-ium bromide
SMILESCC=CC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C13H14N.BrH/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;/h2-8,10-11H,9H2,1H3;1H/q+1;/p-1
InChIKeyAYGQDVFQXYZGGC-UHFFFAOYSA-M
MW264.17 g/mol
LogP-0.29
Rot. Bonds2

About 2-but-2-enylisoquinolin-2-ium bromide

2-but-2-enylisoquinolin-2-ium bromide (PubChem CID 171336466) has the molecular formula C13H14BrN and a molecular weight of 264.17 g/mol. Its IUPAC name is 2-but-2-enylisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-but-2-enylisoquinolin-2-ium bromide
PubChem CID171336466
Molecular FormulaC13H14BrN
Molecular Weight264.17 g/mol
Exact Mass263.03
IUPAC Name2-but-2-enylisoquinolin-2-ium bromide
SMILESCC=CC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C13H14N.BrH/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;/h2-8,10-11H,9H2,1H3;1H/q+1;/p-1
InChIKeyAYGQDVFQXYZGGC-UHFFFAOYSA-M
XLogP-0.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylisoquinolin-2-ium;hydroiodide
CID 126960238
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
2-tetradecylisoquinolin-2-ium bromide
CID 67228942
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
CID 20304
2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide
CID 53309481
2-(2,2-diphenylethyl)isoquinolin-2-ium
CID 152651403
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
2-(2-isoquinolin-2-ium-2-ylethylidene)propanedinitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739259
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 171336477
1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
CID 54580374

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enylisoquinolin-2-ium bromide?
The IUPAC name of 2-but-2-enylisoquinolin-2-ium bromide (CID 171336466) is 2-but-2-enylisoquinolin-2-ium bromide.
What is the SMILES notation for 2-but-2-enylisoquinolin-2-ium bromide?
The canonical SMILES for 2-but-2-enylisoquinolin-2-ium bromide is CC=CC[n+]1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-but-2-enylisoquinolin-2-ium bromide?
The InChIKey is AYGQDVFQXYZGGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N.BrH/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;/h2-8,10-11H,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-but-2-enylisoquinolin-2-ium bromide?
2-but-2-enylisoquinolin-2-ium bromide has a molecular weight of 264.17 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylisoquinolin-2-ium bromide is sourced from PubChem (CID 171336466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).