2-octyl-3,4-dihydroisoquinolin-2-ium

C17H26N+ — CID 18957508

IUPAC2-octyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCC[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C17H26N/c1-2-3-4-5-6-9-13-18-14-12-16-10-7-8-11-17(16)15-18/h7-8,10-11,15H,2-6,9,12-14H2,1H3/q+1
InChIKeyQUQWMAMIKKNJGE-UHFFFAOYSA-N
MW244.40 g/mol
LogP4.03
Rot. Bonds7

About 2-octyl-3,4-dihydroisoquinolin-2-ium

2-octyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 18957508) has the molecular formula C17H26N+ and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-octyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-octyl-3,4-dihydroisoquinolin-2-ium
PubChem CID18957508
Molecular FormulaC17H26N+
Molecular Weight244.40 g/mol
Exact Mass244.21
IUPAC Name2-octyl-3,4-dihydroisoquinolin-2-ium
SMILESCCCCCCCC[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C17H26N/c1-2-3-4-5-6-9-13-18-14-12-16-10-7-8-11-17(16)15-18/h7-8,10-11,15H,2-6,9,12-14H2,1H3/q+1
InChIKeyQUQWMAMIKKNJGE-UHFFFAOYSA-N
XLogP4.03
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.03
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-octyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-octyl-3,4-dihydroisoquinolin-2-ium (CID 18957508) is 2-octyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-octyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-octyl-3,4-dihydroisoquinolin-2-ium is CCCCCCCC[N+]1=Cc2ccccc2CC1.
What is the InChIKey of 2-octyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is QUQWMAMIKKNJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N/c1-2-3-4-5-6-9-13-18-14-12-16-10-7-8-11-17(16)15-18/h7-8,10-11,15H,2-6,9,12-14H2,1H3/q+1.
What are the key properties of 2-octyl-3,4-dihydroisoquinolin-2-ium?
2-octyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 244.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 18957508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).