2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium

C17H19NO3S — CID 18995343

IUPAC2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=Cc2ccccc2CC1.Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C10H12N.C7H8O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-6-4-2-3-5-7(6)11(8,9)10/h2-5,8H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPYAGAEXNWBIPGP-UHFFFAOYSA-M
MW317.41 g/mol
LogP2.20
Rot. Bonds1

About 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium

2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 18995343) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium
PubChem CID18995343
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=Cc2ccccc2CC1.Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C10H12N.C7H8O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-6-4-2-3-5-7(6)11(8,9)10/h2-5,8H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPYAGAEXNWBIPGP-UHFFFAOYSA-M
XLogP2.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide
CID 129285429
(NE)-2-methyl-N-[(2-methylphenyl)methylidene]benzenesulfonamide
CID 12165651
N-(3,4-dihydroisoquinolin-2-ium-2-yl)-4-methylbenzenesulfonamide
CID 122375018
3,4-Dihydroisoquinolin-2-ium-2-yl-(4-methylphenyl)sulfonylazanide
CID 155937408
n-Methyl 3,4-dihydroisoquinolinium p-toluene sulfonate
CID 10543528
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate
CID 18714793
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate
CID 18714796
1-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate
CID 21044663
Benzylidene-methyl-(2-phenylethyl)azanium;4-methylbenzenesulfonate
CID 23221594
Benzylidene-methyl-nonylazanium;4-methylbenzenesulfonate
CID 23221597
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate;2-pentyl-3,4-dihydroisoquinolin-2-ium
CID 53708563
4-Methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium
CID 86654522

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium (CID 18995343) is 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium is C[N+]1=Cc2ccccc2CC1.Cc1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is PYAGAEXNWBIPGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N.C7H8O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-6-4-2-3-5-7(6)11(8,9)10/h2-5,8H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium?
2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 317.41 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonate;2-methyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 18995343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).