3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid

C12H15N2O3S+ — CID 59946240

IUPAC3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid
SMILESNc1ccc2c(ccc[n+]2CCCS(=O)(=O)O)c1
InChIInChI=1S/C12H14N2O3S/c13-11-4-5-12-10(9-11)3-1-6-14(12)7-2-8-18(15,16)17/h1,3-6,9H,2,7-8,13H2/p+1
InChIKeyVNUOXOMYUZKTRO-UHFFFAOYSA-O
MW267.33 g/mol
LogP0.99
Rot. Bonds4

About 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid

3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 59946240) has the molecular formula C12H15N2O3S+ and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID59946240
Molecular FormulaC12H15N2O3S+
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid
SMILESNc1ccc2c(ccc[n+]2CCCS(=O)(=O)O)c1
InChIInChI=1S/C12H14N2O3S/c13-11-4-5-12-10(9-11)3-1-6-14(12)7-2-8-18(15,16)17/h1,3-6,9H,2,7-8,13H2/p+1
InChIKeyVNUOXOMYUZKTRO-UHFFFAOYSA-O
XLogP0.99
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate
CID 59946239
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375
2-aminoethanesulfonic acid;7-aminonaphthalen-1-ol
CID 159105247
3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 4548738
3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 88995847
4-(6-methoxy-4-methylquinolin-1-ium-1-yl)butane-1-sulfonic acid
CID 23642932
4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 18964366
4-quinolin-1-ium-1-ylbutyl acetate
CID 68782899
3-chloroaniline;2-(sulfonylamino)ethanesulfonic acid
CID 88817402
8-(6-methoxyquinolin-1-ium-1-yl)octanoate;hydrobromide
CID 171374528
6-methoxy-1-propylquinolin-1-ium
CID 782024

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid (CID 59946240) is 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid is Nc1ccc2c(ccc[n+]2CCCS(=O)(=O)O)c1.
What is the InChIKey of 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is VNUOXOMYUZKTRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2O3S/c13-11-4-5-12-10(9-11)3-1-6-14(12)7-2-8-18(15,16)17/h1,3-6,9H,2,7-8,13H2/p+1.
What are the key properties of 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid?
3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 267.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 59946240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).