3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C27H27N2O4S2+ — CID 6912465

About 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 6912465) has the molecular formula C27H27N2O4S2+ and a molecular weight of 507.66 g/mol. Its IUPAC name is 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 6912465
• Molecular Formula: C27H27N2O4S2+
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.14
• IUPAC Name: 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: CC[n+]1c(/C=C2\Sc3ccc4ccccc4c3N2CCCS(=O)(=O)O)ccc2cc(OC)ccc21
• InChI: InChI=1S/C27H26N2O4S2/c1-3-28-21(11-9-20-17-22(33-2)12-13-24(20)28)18-26-29(15-6-16-35(30,31)32)27-23-8-5-4-7-19(23)10-14-25(27)34-26/h4-5,7-14,17-18H,3,6,15-16H2,1-2H3/p+1
• InChIKey: FIPNAVXTDAINKM-UHFFFAOYSA-O
• XLogP: 5.50
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 6912465) is 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CC[n+]1c(/C=C2\Sc3ccc4ccccc4c3N2CCCS(=O)(=O)O)ccc2cc(OC)ccc21.

What is the InChIKey of 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The InChIKey is FIPNAVXTDAINKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N2O4S2/c1-3-28-21(11-9-20-17-22(33-2)12-13-24(20)28)18-26-29(15-6-16-35(30,31)32)27-23-8-5-4-7-19(23)10-14-25(27)34-26/h4-5,7-14,17-18H,3,6,15-16H2,1-2H3/p+1.

What are the key properties of 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 507.66 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6912465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).