3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate

C19H20N2O3S — CID 2422138

IUPAC3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
SMILESC[n+]1ccccc1/C=C1\C=Cc2ccccc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H20N2O3S/c1-20-12-5-4-8-17(20)15-18-11-10-16-7-2-3-9-19(16)21(18)13-6-14-25(22,23)24/h2-5,7-12,15H,6,13-14H2,1H3
InChIKeyPXFVLCJMLONSJS-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.32
Rot. Bonds5

About 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate

3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate (PubChem CID 2422138) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
PubChem CID2422138
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
SMILESC[n+]1ccccc1/C=C1\C=Cc2ccccc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C19H20N2O3S/c1-20-12-5-4-8-17(20)15-18-11-10-16-7-2-3-9-19(16)21(18)13-6-14-25(22,23)24/h2-5,7-12,15H,6,13-14H2,1H3
InChIKeyPXFVLCJMLONSJS-UHFFFAOYSA-N
XLogP2.32
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate (CID 2422138) is 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate is C[n+]1ccccc1/C=C1\C=Cc2ccccc2N1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate?
The InChIKey is PXFVLCJMLONSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-20-12-5-4-8-17(20)15-18-11-10-16-7-2-3-9-19(16)21(18)13-6-14-25(22,23)24/h2-5,7-12,15H,6,13-14H2,1H3.
What are the key properties of 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate?
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate has a molecular weight of 356.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate is sourced from PubChem (CID 2422138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).