N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide

C30H33N2OS+ — CID 171128532

About N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide

N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide (PubChem CID 171128532) has the molecular formula C30H33N2OS+ and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide
• PubChem CID: 171128532
• Molecular Formula: C30H33N2OS+
• Molecular Weight: 469.67 g/mol
• Exact Mass: 469.23
• IUPAC Name: N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide
• SMILES: CC[n+]1c(/C=C/C=C2/C=C(C=CN(C(C)=O)c3ccccc3)CC(C)(C)C2)sc2ccccc21
• InChI: InChI=1S/C30H33N2OS/c1-5-31-27-15-9-10-16-28(27)34-29(31)17-11-12-24-20-25(22-30(3,4)21-24)18-19-32(23(2)33)26-13-7-6-8-14-26/h6-20H,5,21-22H2,1-4H3/q+1
• InChIKey: HHYDNWZVSQAZLS-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 24.19 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide?

The IUPAC name of N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide (CID 171128532) is N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide.

What is the SMILES notation for N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide?

The canonical SMILES for N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide is CC[n+]1c(/C=C/C=C2/C=C(C=CN(C(C)=O)c3ccccc3)CC(C)(C)C2)sc2ccccc21.

What is the InChIKey of N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide?

The InChIKey is HHYDNWZVSQAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2OS/c1-5-31-27-15-9-10-16-28(27)34-29(31)17-11-12-24-20-25(22-30(3,4)21-24)18-19-32(23(2)33)26-13-7-6-8-14-26/h6-20H,5,21-22H2,1-4H3/q+1.

What are the key properties of N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide?

N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide has a molecular weight of 469.67 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide is sourced from PubChem (CID 171128532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).