3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium

C29H31N2S2+ — CID 44584893

About 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium

3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium (PubChem CID 44584893) has the molecular formula C29H31N2S2+ and a molecular weight of 471.72 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium
• PubChem CID: 44584893
• Molecular Formula: C29H31N2S2+
• Molecular Weight: 471.72 g/mol
• Exact Mass: 471.19
• IUPAC Name: 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium
• SMILES: CCC(=C\c1sc2c3ccccc3ccc2[n+]1CC)/C=C1/Sc2cc(C)c(C)cc2N1CC
• InChI: InChI=1S/C29H31N2S2/c1-6-21(17-27-31(8-3)25-15-19(4)20(5)16-26(25)32-27)18-28-30(7-2)24-14-13-22-11-9-10-12-23(22)29(24)33-28/h9-18H,6-8H2,1-5H3/q+1
• InChIKey: ILOBGOMQHCDPQT-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.72
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium?

The IUPAC name of 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium (CID 44584893) is 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium.

What is the SMILES notation for 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium?

The canonical SMILES for 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium is CCC(=C\c1sc2c3ccccc3ccc2[n+]1CC)/C=C1/Sc2cc(C)c(C)cc2N1CC.

What is the InChIKey of 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium?

The InChIKey is ILOBGOMQHCDPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2S2/c1-6-21(17-27-31(8-3)25-15-19(4)20(5)16-26(25)32-27)18-28-30(7-2)24-14-13-22-11-9-10-12-23(22)29(24)33-28/h9-18H,6-8H2,1-5H3/q+1.

What are the key properties of 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium?

3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium has a molecular weight of 471.72 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(E)-2-[(E)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium is sourced from PubChem (CID 44584893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).