3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid

C12H16NO3S+ — CID 18714794

IUPAC3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C12H15NO3S/c14-17(15,16)9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-5,10H,3,6-9H2/p+1
InChIKeyCTGVTTUAFHAERT-UHFFFAOYSA-O
MW254.33 g/mol
LogP0.95
Rot. Bonds4

About 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid

3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid (PubChem CID 18714794) has the molecular formula C12H16NO3S+ and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
PubChem CID18714794
Molecular FormulaC12H16NO3S+
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C12H15NO3S/c14-17(15,16)9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-5,10H,3,6-9H2/p+1
InChIKeyCTGVTTUAFHAERT-UHFFFAOYSA-O
XLogP0.95
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.95
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 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid (CID 18714794) is 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid is O=S(=O)(O)CCC[N+]1=Cc2ccccc2CC1.
What is the InChIKey of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid?
The InChIKey is CTGVTTUAFHAERT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15NO3S/c14-17(15,16)9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-5,10H,3,6-9H2/p+1.
What are the key properties of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid?
3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid has a molecular weight of 254.33 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 18714794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).