2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium

C25H32NOS+ — CID 6911981

About 2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium

2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium (PubChem CID 6911981) has the molecular formula C25H32NOS+ and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-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,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
• PubChem CID: 6911981
• Molecular Formula: C25H32NOS+
• Molecular Weight: 394.60 g/mol
• Exact Mass: 394.22
• IUPAC Name: 2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
• SMILES: CCO/C=C(C)\C=C\C1=C/C(=C/c2sc3ccccc3[n+]2CC)CC(C)(C)C1
• InChI: InChI=1S/C25H32NOS/c1-6-26-22-10-8-9-11-23(22)28-24(26)15-21-14-20(16-25(4,5)17-21)13-12-19(3)18-27-7-2/h8-15,18H,6-7,16-17H2,1-5H3/q+1/b13-12+,19-18-,21-15-
• InChIKey: XPDVBUHZHCJFCC-KDSVOXNMSA-N
• XLogP: 6.84
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.60
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,3Z)-4-ethoxy-3-methylbuta-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,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium (CID 6911981) is 2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-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,3Z)-4-ethoxy-3-methylbuta-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,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium is CCO/C=C(C)\C=C\C1=C/C(=C/c2sc3ccccc3[n+]2CC)CC(C)(C)C1.

What is the InChIKey of 2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?

The InChIKey is XPDVBUHZHCJFCC-KDSVOXNMSA-N. The full InChI is InChI=1S/C25H32NOS/c1-6-26-22-10-8-9-11-23(22)28-24(26)15-21-14-20(16-25(4,5)17-21)13-12-19(3)18-27-7-2/h8-15,18H,6-7,16-17H2,1-5H3/q+1/b13-12+,19-18-,21-15-.

What are the key properties of 2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium?

2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium has a molecular weight of 394.60 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[3-[(1E,3Z)-4-ethoxy-3-methylbuta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 6911981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).