2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium

C22H26NS+ — CID 59953972

About 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium

2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium (PubChem CID 59953972) has the molecular formula C22H26NS+ and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
• PubChem CID: 59953972
• Molecular Formula: C22H26NS+
• Molecular Weight: 336.52 g/mol
• Exact Mass: 336.18
• IUPAC Name: 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
• SMILES: C=C/C=C/C1=C/C(=C/c2sc3ccccc3[n+]2CC)CC(C)(C)C1
• InChI: InChI=1S/C22H26NS/c1-5-7-10-17-13-18(16-22(3,4)15-17)14-21-23(6-2)19-11-8-9-12-20(19)24-21/h5,7-14H,1,6,15-16H2,2-4H3/q+1/b10-7+,18-14-
• InChIKey: ABUJDNLYJLUOPY-YWAYREADSA-N
• XLogP: 6.08
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.52
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium (CID 59953972) is 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium is C=C/C=C/C1=C/C(=C/c2sc3ccccc3[n+]2CC)CC(C)(C)C1.

What is the InChIKey of 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?

The InChIKey is ABUJDNLYJLUOPY-YWAYREADSA-N. The full InChI is InChI=1S/C22H26NS/c1-5-7-10-17-13-18(16-22(3,4)15-17)14-21-23(6-2)19-11-8-9-12-20(19)24-21/h5,7-14H,1,6,15-16H2,2-4H3/q+1/b10-7+,18-14-.

What are the key properties of 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?

2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium has a molecular weight of 336.52 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 59953972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).