3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C21H21N2O4S+ — CID 59319847

IUPAC3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESC[n+]1ccc(/C=C2/Oc3ccccc3N2CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-11,13,15H,6,12,14H2,1H3/p+1
InChIKeyCLWOIXWARPMOPZ-UHFFFAOYSA-O
MW397.48 g/mol
LogP3.14
Rot. Bonds5

About 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 59319847) has the molecular formula C21H21N2O4S+ and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
PubChem CID59319847
Molecular FormulaC21H21N2O4S+
Molecular Weight397.48 g/mol
Exact Mass397.12
IUPAC Name3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESC[n+]1ccc(/C=C2/Oc3ccccc3N2CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-11,13,15H,6,12,14H2,1H3/p+1
InChIKeyCLWOIXWARPMOPZ-UHFFFAOYSA-O
XLogP3.14
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', '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-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 59319847) is 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is C[n+]1ccc(/C=C2/Oc3ccccc3N2CCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The InChIKey is CLWOIXWARPMOPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O4S/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-11,13,15H,6,12,14H2,1H3/p+1.
What are the key properties of 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 397.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59319847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).