3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C29H27N4O3S2+ — CID 59832345

About 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 59832345) has the molecular formula C29H27N4O3S2+ and a molecular weight of 543.69 g/mol. Its IUPAC name is 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 59832345
• Molecular Formula: C29H27N4O3S2+
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.15
• IUPAC Name: 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: Cn1c(-c2cc(/C=C3/Sc4ccccc4N3CCCS(=O)(=O)O)c3ccccc3[n+]2C)nc2ccccc21
• InChI: InChI=1S/C29H26N4O3S2/c1-31-23-12-5-3-10-21(23)20(18-26(31)29-30-22-11-4-6-13-24(22)32(29)2)19-28-33(16-9-17-38(34,35)36)25-14-7-8-15-27(25)37-28/h3-8,10-15,18-19H,9,16-17H2,1-2H3/p+1
• InChIKey: IZFFQBKVJJVVAN-UHFFFAOYSA-O
• XLogP: 5.41
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 59832345) is 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is Cn1c(-c2cc(/C=C3/Sc4ccccc4N3CCCS(=O)(=O)O)c3ccccc3[n+]2C)nc2ccccc21.

What is the InChIKey of 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is IZFFQBKVJJVVAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26N4O3S2/c1-31-23-12-5-3-10-21(23)20(18-26(31)29-30-22-11-4-6-13-24(22)32(29)2)19-28-33(16-9-17-38(34,35)36)25-14-7-8-15-27(25)37-28/h3-8,10-15,18-19H,9,16-17H2,1-2H3/p+1.

What are the key properties of 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 543.69 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59832345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).