2-decylisoquinolin-2-ium bromide

C19H28BrN — CID 68613957

IUPAC2-decylisoquinolin-2-ium bromide
SMILESCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C19H28N.BrH/c1-2-3-4-5-6-7-8-11-15-20-16-14-18-12-9-10-13-19(18)17-20;/h9-10,12-14,16-17H,2-8,11,15H2,1H3;1H/q+1;/p-1
InChIKeyPLOBFVCZSOQJSJ-UHFFFAOYSA-M
MW350.34 g/mol
LogP2.27
Rot. Bonds9

About 2-decylisoquinolin-2-ium bromide

2-decylisoquinolin-2-ium bromide (PubChem CID 68613957) has the molecular formula C19H28BrN and a molecular weight of 350.34 g/mol. Its IUPAC name is 2-decylisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-decylisoquinolin-2-ium bromide
PubChem CID68613957
Molecular FormulaC19H28BrN
Molecular Weight350.34 g/mol
Exact Mass349.14
IUPAC Name2-decylisoquinolin-2-ium bromide
SMILESCCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C19H28N.BrH/c1-2-3-4-5-6-7-8-11-15-20-16-14-18-12-9-10-13-19(18)17-20;/h9-10,12-14,16-17H,2-8,11,15H2,1H3;1H/q+1;/p-1
InChIKeyPLOBFVCZSOQJSJ-UHFFFAOYSA-M
XLogP2.27
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-decylisoquinolin-2-ium bromide?
The IUPAC name of 2-decylisoquinolin-2-ium bromide (CID 68613957) is 2-decylisoquinolin-2-ium bromide.
What is the SMILES notation for 2-decylisoquinolin-2-ium bromide?
The canonical SMILES for 2-decylisoquinolin-2-ium bromide is CCCCCCCCCC[n+]1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-decylisoquinolin-2-ium bromide?
The InChIKey is PLOBFVCZSOQJSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28N.BrH/c1-2-3-4-5-6-7-8-11-15-20-16-14-18-12-9-10-13-19(18)17-20;/h9-10,12-14,16-17H,2-8,11,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-decylisoquinolin-2-ium bromide?
2-decylisoquinolin-2-ium bromide has a molecular weight of 350.34 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylisoquinolin-2-ium bromide is sourced from PubChem (CID 68613957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).