3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride

C31H27ClN2S2 — CID 57376392

About 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride

3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride (PubChem CID 57376392) has the molecular formula C31H27ClN2S2 and a molecular weight of 527.16 g/mol. Its IUPAC name is 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride.

Molecular Properties

• Compound Name: 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride
• PubChem CID: 57376392
• Molecular Formula: C31H27ClN2S2
• Molecular Weight: 527.16 g/mol
• Exact Mass: 526.13
• IUPAC Name: 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride
• SMILES: CCN1C(=CC=CC=Cc2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[Cl-]
• InChI: InChI=1S/C31H27N2S2.ClH/c1-3-32-26-20-18-22-12-8-10-14-24(22)30(26)34-28(32)16-6-5-7-17-29-33(4-2)27-21-19-23-13-9-11-15-25(23)31(27)35-29;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: LKPSLAUZQVOSCU-UHFFFAOYSA-M
• XLogP: 5.56
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.16
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride?

The IUPAC name of 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride (CID 57376392) is 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride.

What is the SMILES notation for 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride?

The canonical SMILES for 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride is CCN1C(=CC=CC=Cc2sc3c4ccccc4ccc3[n+]2CC)Sc2c1ccc1ccccc21.[Cl-].

What is the InChIKey of 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride?

The InChIKey is LKPSLAUZQVOSCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N2S2.ClH/c1-3-32-26-20-18-22-12-8-10-14-24(22)30(26)34-28(32)16-6-5-7-17-29-33(4-2)27-21-19-23-13-9-11-15-25(23)31(27)35-29;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride?

3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride has a molecular weight of 527.16 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride is sourced from PubChem (CID 57376392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).