2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate

C28H39NO3S — CID 21517

IUPAC2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[n+]1ccc2ccccc2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H32N.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,14-16,18-19H,2-10,13,17H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeySZDIFSKUQQLAMT-UHFFFAOYSA-M
MW469.69 g/mol
LogP6.95
Rot. Bonds12

About 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate

2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate (PubChem CID 21517) has the molecular formula C28H39NO3S and a molecular weight of 469.69 g/mol. Its IUPAC name is 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate
PubChem CID21517
Molecular FormulaC28H39NO3S
Molecular Weight469.69 g/mol
Exact Mass469.27
IUPAC Name2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[n+]1ccc2ccccc2c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H32N.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,14-16,18-19H,2-10,13,17H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeySZDIFSKUQQLAMT-UHFFFAOYSA-M
XLogP6.95
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.69
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate (CID 21517) is 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate is CCCCCCCCCCCC[n+]1ccc2ccccc2c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate?
The InChIKey is SZDIFSKUQQLAMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32N.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,14-16,18-19H,2-10,13,17H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate?
2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate has a molecular weight of 469.69 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylisoquinolin-2-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 21517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).