4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium

C17H20NO3S+ — CID 86654522

IUPAC4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=Cc2ccccc2CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12N.C7H8O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyQNTUKKFKCNEMNT-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.55
Rot. Bonds1

About 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium

4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 86654522) has the molecular formula C17H20NO3S+ and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium
PubChem CID86654522
Molecular FormulaC17H20NO3S+
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium
SMILESC[N+]1=Cc2ccccc2CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12N.C7H8O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyQNTUKKFKCNEMNT-UHFFFAOYSA-N
XLogP2.55
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium (CID 86654522) is 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium is C[N+]1=Cc2ccccc2CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is QNTUKKFKCNEMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N.C7H8O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium?
4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 318.42 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 86654522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).