3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate

C12H14N2O3S — CID 59946239

IUPAC3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate
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
InChIKeyVNUOXOMYUZKTRO-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.64
Rot. Bonds4

About 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate

3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 59946239) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate
PubChem CID59946239
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate
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
InChIKeyVNUOXOMYUZKTRO-UHFFFAOYSA-N
XLogP0.64
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-sulfonic acid
CID 59946240
3-[2-[2-[2-[2-[1-(3-sulfonatopropyl)pyridin-1-ium-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 139533778
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
3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate
CID 3146436
8-(6-methoxyquinolin-1-ium-1-yl)octanoate;hydrobromide
CID 171374528
6-methoxy-1-propylquinolin-1-ium
CID 782024
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
CID 13422438
CID 13422438
3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate
CID 177492621
4-quinolin-1-ium-1-ylbutyl acetate
CID 68782899
3-(3-methylbenzo[g][1,2]benzothiazol-2-ium-2-yl)propane-1-sulfonate
CID 22332861

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate (CID 59946239) is 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate is Nc1ccc2c(ccc[n+]2CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is VNUOXOMYUZKTRO-UHFFFAOYSA-N. 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.
What are the key properties of 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate?
3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 266.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 59946239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).