3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide

C16H16N2O2S — CID 155937408

IUPAC3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-][N+]2=Cc3ccccc3CC2)cc1
InChIInChI=1S/C16H16N2O2S/c1-13-6-8-16(9-7-13)21(19,20)17-18-11-10-14-4-2-3-5-15(14)12-18/h2-9,12H,10-11H2,1H3
InChIKeyXUKINBHNYAXZAE-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.66
Rot. Bonds3

About 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide

3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide (PubChem CID 155937408) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Name3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide
PubChem CID155937408
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-][N+]2=Cc3ccccc3CC2)cc1
InChIInChI=1S/C16H16N2O2S/c1-13-6-8-16(9-7-13)21(19,20)17-18-11-10-14-4-2-3-5-15(14)12-18/h2-9,12H,10-11H2,1H3
InChIKeyXUKINBHNYAXZAE-UHFFFAOYSA-N
XLogP2.66
TPSA51.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide?
The IUPAC name of 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide (CID 155937408) is 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide is Cc1ccc(S(=O)(=O)[N-][N+]2=Cc3ccccc3CC2)cc1.
What is the InChIKey of 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide?
The InChIKey is XUKINBHNYAXZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-13-6-8-16(9-7-13)21(19,20)17-18-11-10-14-4-2-3-5-15(14)12-18/h2-9,12H,10-11H2,1H3.
What are the key properties of 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide?
3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide has a molecular weight of 300.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 155937408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).