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

C12H15NO3S — CID 18714793

IUPAC3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate
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
InChIKeyCTGVTTUAFHAERT-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.61
Rot. Bonds4

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

3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate (PubChem CID 18714793) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate
PubChem CID18714793
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate
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
InChIKeyCTGVTTUAFHAERT-UHFFFAOYSA-N
XLogP0.61
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.61
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

(NE)-N-[(2-ethenylphenyl)methylidene]-1-phenylmethanesulfonamide
CID 25258180
2-Methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
CID 90728463
3,4-Dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
CID 10666662
n-Methyl 3,4-dihydroisoquinolinium p-toluene sulfonate
CID 10543528
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate
CID 18346527
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonic acid
CID 18346528
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate
CID 18346529
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonic acid
CID 18346530
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
CID 18714794
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate
CID 18714796
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid
CID 18714797
N-Methyl-3,4-dihydroisoquinolinium o-toluenesulfonate
CID 18995343

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate?
The IUPAC name of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate (CID 18714793) is 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate?
The canonical SMILES for 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate is O=S(=O)([O-])CCC[N+]1=Cc2ccccc2CC1.
What is the InChIKey of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate?
The InChIKey is CTGVTTUAFHAERT-UHFFFAOYSA-N. 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.
What are the key properties of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate?
3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate has a molecular weight of 253.32 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate is sourced from PubChem (CID 18714793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).