1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole

C29H23N2S2+ — CID 76639599

About 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole

1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole (PubChem CID 76639599) has the molecular formula C29H23N2S2+ and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole
• PubChem CID: 76639599
• Molecular Formula: C29H23N2S2+
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.13
• IUPAC Name: 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole
• SMILES: CN1C(=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2C)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C29H23N2S2/c1-30-26(32-24-18-16-20-10-6-8-12-22(20)28(24)30)14-4-3-5-15-27-31(2)29-23-13-9-7-11-21(23)17-19-25(29)33-27/h3-19H,1-2H3/q+1
• InChIKey: ACMVNKWIVAAMAY-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	7.69
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 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole?

The IUPAC name of 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole (CID 76639599) is 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole.

What is the SMILES notation for 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole?

The canonical SMILES for 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole is CN1C(=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2C)Sc2ccc3ccccc3c21.

What is the InChIKey of 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole?

The InChIKey is ACMVNKWIVAAMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2S2/c1-30-26(32-24-18-16-20-10-6-8-12-22(20)28(24)30)14-4-3-5-15-27-31(2)29-23-13-9-7-11-21(23)17-19-25(29)33-27/h3-19H,1-2H3/q+1.

What are the key properties of 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole?

1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole has a molecular weight of 463.65 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 76639599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).