3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid

C13H16NO4S+ — CID 123134324

IUPAC3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
SMILESCOc1ccc2cc[n+](CCCS(=O)(=O)O)cc2c1
InChIInChI=1S/C13H15NO4S/c1-18-13-4-3-11-5-7-14(10-12(11)9-13)6-2-8-19(15,16)17/h3-5,7,9-10H,2,6,8H2,1H3/p+1
InChIKeyIISFBQWXCDQUOT-UHFFFAOYSA-O
MW282.34 g/mol
LogP1.41
Rot. Bonds5

About 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid

3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid (PubChem CID 123134324) has the molecular formula C13H16NO4S+ and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
PubChem CID123134324
Molecular FormulaC13H16NO4S+
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
SMILESCOc1ccc2cc[n+](CCCS(=O)(=O)O)cc2c1
InChIInChI=1S/C13H15NO4S/c1-18-13-4-3-11-5-7-14(10-12(11)9-13)6-2-8-19(15,16)17/h3-5,7,9-10H,2,6,8H2,1H3/p+1
InChIKeyIISFBQWXCDQUOT-UHFFFAOYSA-O
XLogP1.41
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
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-[4-[4-(4-methoxyphenyl)phenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10692193
4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid
CID 23642932
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride
CID 52915379
3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
CID 139885461
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethanesulfonic acid
CID 10361157
3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 102139310
4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 140687182
3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
CID 88727030
methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
CID 87060052

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid (CID 123134324) is 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid is COc1ccc2cc[n+](CCCS(=O)(=O)O)cc2c1.
What is the InChIKey of 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid?
The InChIKey is IISFBQWXCDQUOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15NO4S/c1-18-13-4-3-11-5-7-14(10-12(11)9-13)6-2-8-19(15,16)17/h3-5,7,9-10H,2,6,8H2,1H3/p+1.
What are the key properties of 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid?
3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid has a molecular weight of 282.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxyisoquinolin-2-ium-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 123134324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).