2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid

C14H20N2O7S2 — CID 155717532

IUPAC2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid
SMILESCC(C)(O)c1nc2ccccc2cc1N.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C12H14N2O.C2H6O6S2/c1-12(2,15)11-9(13)7-8-5-3-4-6-10(8)14-11;3-9(4,5)1-2-10(6,7)8/h3-7,15H,13H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyURJVHHRNYBITGH-UHFFFAOYSA-N
MW392.46 g/mol
LogP0.81
Rot. Bonds4

About 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid

2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid (PubChem CID 155717532) has the molecular formula C14H20N2O7S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid.

Molecular Properties

Compound Name2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid
PubChem CID155717532
Molecular FormulaC14H20N2O7S2
Molecular Weight392.46 g/mol
Exact Mass392.07
IUPAC Name2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid
SMILESCC(C)(O)c1nc2ccccc2cc1N.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C12H14N2O.C2H6O6S2/c1-12(2,15)11-9(13)7-8-5-3-4-6-10(8)14-11;3-9(4,5)1-2-10(6,7)8/h3-7,15H,13H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyURJVHHRNYBITGH-UHFFFAOYSA-N
XLogP0.81
TPSA167.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-aminoquinolin-2-yl)-3-hydroxybutyl]benzenesulfonic acid
CID 155260882
2-(3-amino-8-chloroquinolin-2-yl)propan-2-ol
CID 126623878
2-[3-amino-7-fluoro-6-(2-trimethylsilylethynyl)quinolin-2-yl]propan-2-ol
CID 178068396
2-(3-amino-[1,4]benzodioxino[3,2-b]pyridin-2-yl)propan-2-ol
CID 164562172
2,2-dimethyl-1,3-bis(2-methylquinolin-3-yl)propane-1,3-diamine
CID 163409701
acridin-3-amine;sulfuric acid;hydrate
CID 175099917
3-(4-methylphenyl)sulfonylquinolin-2-amine
CID 1478074
quinolin-2-amine;sulfuric acid
CID 159149397
acridine;2-methylaniline
CID 174440557
2-(3-amino-4-phenylquinolin-2-yl)propan-2-ol
CID 132590331
CID 87562109
CID 87562109
3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid
CID 156832573

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid?
The IUPAC name of 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid (CID 155717532) is 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid.
What is the SMILES notation for 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid?
The canonical SMILES for 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid is CC(C)(O)c1nc2ccccc2cc1N.O=S(=O)(O)CCS(=O)(=O)O.
What is the InChIKey of 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid?
The InChIKey is URJVHHRNYBITGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.C2H6O6S2/c1-12(2,15)11-9(13)7-8-5-3-4-6-10(8)14-11;3-9(4,5)1-2-10(6,7)8/h3-7,15H,13H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8).
What are the key properties of 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid?
2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid has a molecular weight of 392.46 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid is sourced from PubChem (CID 155717532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).