1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole

C29H25N2S2+ — CID 53249373

About 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole

1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole (PubChem CID 53249373) has the molecular formula C29H25N2S2+ and a molecular weight of 465.67 g/mol. Its IUPAC name is 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole
• PubChem CID: 53249373
• Molecular Formula: C29H25N2S2+
• Molecular Weight: 465.67 g/mol
• Exact Mass: 465.15
• IUPAC Name: 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole
• SMILES: CCN1C(=C=CCc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C29H25N2S2/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27/h5-13,16-19H,3-4,14H2,1-2H3/q+1
• InChIKey: LJHKNRKFBPWKOF-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.67
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole?

The IUPAC name of 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole (CID 53249373) is 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole.

What is the SMILES notation for 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole?

The canonical SMILES for 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole is CCN1C(=C=CCc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.

What is the InChIKey of 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole?

The InChIKey is LJHKNRKFBPWKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N2S2/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27/h5-13,16-19H,3-4,14H2,1-2H3/q+1.

What are the key properties of 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole?

1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole has a molecular weight of 465.67 g/mol, XLogP of 7.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-1-enylidene]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 53249373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).