(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide

C17H16N2O2S — CID 91826646

IUPAC(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-][n+]2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C17H16N2O2S/c1-13-4-7-17(8-5-13)22(20,21)18-19-10-9-15-11-14(2)3-6-16(15)12-19/h3-12H,1-2H3
InChIKeyDCPHZKZUZWDEJC-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.27
Rot. Bonds3

About (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide

(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide (PubChem CID 91826646) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Name(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
PubChem CID91826646
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-][n+]2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C17H16N2O2S/c1-13-4-7-17(8-5-13)22(20,21)18-19-10-9-15-11-14(2)3-6-16(15)12-19/h3-12H,1-2H3
InChIKeyDCPHZKZUZWDEJC-UHFFFAOYSA-N
XLogP3.27
TPSA52.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.27
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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Related Compounds

(4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
CID 134913386
(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide
CID 16727044
2-fluoro-6-(4-methylphenyl)sulfonylnaphthalene
CID 11324042
bis-(4-methylphenyl)sulfonylazanide;gold(1+)
CID 177449969
(6-chloroquinolin-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
CID 91826656
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
methyl 6-methylnaphthalene-2-sulfonate
CID 101111367
7-methylnaphthalene-2-sulfonyl chloride
CID 10824001
(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide
CID 14823799
2,9-dimethylpentacene
CID 11460950
2,7-dimethylisoquinolin-2-ium;ethane
CID 144617813
2,6-dimethylnaphthalene;propane
CID 142191183

Frequently Asked Questions

What is the IUPAC name of (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide?
The IUPAC name of (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide (CID 91826646) is (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide is Cc1ccc(S(=O)(=O)[N-][n+]2ccc3cc(C)ccc3c2)cc1.
What is the InChIKey of (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide?
The InChIKey is DCPHZKZUZWDEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-13-4-7-17(8-5-13)22(20,21)18-19-10-9-15-11-14(2)3-6-16(15)12-19/h3-12H,1-2H3.
What are the key properties of (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide?
(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide has a molecular weight of 312.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 91826646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).