2,7-dimethylisoquinolin-2-ium;ethane

C15H24N+ — CID 144617813

IUPAC2,7-dimethylisoquinolin-2-ium;ethane
SMILESCC.CC.Cc1ccc2cc[n+](C)cc2c1
InChIInChI=1S/C11H12N.2C2H6/c1-9-3-4-10-5-6-12(2)8-11(10)7-9;2*1-2/h3-8H,1-2H3;2*1-2H3/q+1;;
InChIKeyXDLVFOROJUGKDJ-UHFFFAOYSA-N
MW218.36 g/mol
LogP4.03
Rot. Bonds

About 2,7-dimethylisoquinolin-2-ium;ethane

2,7-dimethylisoquinolin-2-ium;ethane (PubChem CID 144617813) has the molecular formula C15H24N+ and a molecular weight of 218.36 g/mol. Its IUPAC name is 2,7-dimethylisoquinolin-2-ium;ethane.

Molecular Properties

Compound Name2,7-dimethylisoquinolin-2-ium;ethane
PubChem CID144617813
Molecular FormulaC15H24N+
Molecular Weight218.36 g/mol
Exact Mass218.19
IUPAC Name2,7-dimethylisoquinolin-2-ium;ethane
SMILESCC.CC.Cc1ccc2cc[n+](C)cc2c1
InChIInChI=1S/C11H12N.2C2H6/c1-9-3-4-10-5-6-12(2)8-11(10)7-9;2*1-2/h3-8H,1-2H3;2*1-2H3/q+1;;
InChIKeyXDLVFOROJUGKDJ-UHFFFAOYSA-N
XLogP4.03
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 140768421
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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethylisoquinolin-2-ium;ethane?
The IUPAC name of 2,7-dimethylisoquinolin-2-ium;ethane (CID 144617813) is 2,7-dimethylisoquinolin-2-ium;ethane.
What is the SMILES notation for 2,7-dimethylisoquinolin-2-ium;ethane?
The canonical SMILES for 2,7-dimethylisoquinolin-2-ium;ethane is CC.CC.Cc1ccc2cc[n+](C)cc2c1.
What is the InChIKey of 2,7-dimethylisoquinolin-2-ium;ethane?
The InChIKey is XDLVFOROJUGKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N.2C2H6/c1-9-3-4-10-5-6-12(2)8-11(10)7-9;2*1-2/h3-8H,1-2H3;2*1-2H3/q+1;;.
What are the key properties of 2,7-dimethylisoquinolin-2-ium;ethane?
2,7-dimethylisoquinolin-2-ium;ethane has a molecular weight of 218.36 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethylisoquinolin-2-ium;ethane is sourced from PubChem (CID 144617813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).