2-dodecylisoquinolin-2-ium

C21H32N+ — CID 7133

IUPAC2-dodecylisoquinolin-2-ium
SMILESCCCCCCCCCCCC[n+]1ccc2ccccc2c1
InChIInChI=1S/C21H32N/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22/h11-12,14-16,18-19H,2-10,13,17H2,1H3/q+1
InChIKeyZFCMISKWVFUWHP-UHFFFAOYSA-N
MW298.49 g/mol
LogP6.05
Rot. Bonds11

About 2-dodecylisoquinolin-2-ium

2-dodecylisoquinolin-2-ium (PubChem CID 7133) has the molecular formula C21H32N+ and a molecular weight of 298.49 g/mol. Its IUPAC name is 2-dodecylisoquinolin-2-ium.

Molecular Properties

Compound Name2-dodecylisoquinolin-2-ium
PubChem CID7133
Molecular FormulaC21H32N+
Molecular Weight298.49 g/mol
Exact Mass298.25
IUPAC Name2-dodecylisoquinolin-2-ium
SMILESCCCCCCCCCCCC[n+]1ccc2ccccc2c1
InChIInChI=1S/C21H32N/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22/h11-12,14-16,18-19H,2-10,13,17H2,1H3/q+1
InChIKeyZFCMISKWVFUWHP-UHFFFAOYSA-N
XLogP6.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.49
LogP ≤ 56.05
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-dodecylisoquinolin-2-ium?
The IUPAC name of 2-dodecylisoquinolin-2-ium (CID 7133) is 2-dodecylisoquinolin-2-ium.
What is the SMILES notation for 2-dodecylisoquinolin-2-ium?
The canonical SMILES for 2-dodecylisoquinolin-2-ium is CCCCCCCCCCCC[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-dodecylisoquinolin-2-ium?
The InChIKey is ZFCMISKWVFUWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22/h11-12,14-16,18-19H,2-10,13,17H2,1H3/q+1.
What are the key properties of 2-dodecylisoquinolin-2-ium?
2-dodecylisoquinolin-2-ium has a molecular weight of 298.49 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylisoquinolin-2-ium is sourced from PubChem (CID 7133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).