actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide

C22H21AcBrN2OS — CID 160747274

About actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide

actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide (PubChem CID 160747274) has the molecular formula C22H21AcBrN2OS and a molecular weight of 668.39 g/mol. Its IUPAC name is actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide.

Molecular Properties

• Compound Name: actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
• PubChem CID: 160747274
• Molecular Formula: C22H21AcBrN2OS
• Molecular Weight: 668.39 g/mol
• Exact Mass: 667.08
• IUPAC Name: actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
• SMILES: C[n+]1ccc(C=CC=C2Sc3ccccc3N2CCO)c2ccccc21.[Ac].[Br-]
• InChI: InChI=1S/C22H21N2OS.Ac.BrH/c1-23-14-13-17(18-8-2-3-9-19(18)23)7-6-12-22-24(15-16-25)20-10-4-5-11-21(20)26-22;;/h2-14,25H,15-16H2,1H3;;1H/q+1;;/p-1
• InChIKey: WFMWORWSPVWDQU-UHFFFAOYSA-M
• XLogP: 1.13
• TPSA: 27.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.39
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide?

The IUPAC name of actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide (CID 160747274) is actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide.

What is the SMILES notation for actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide?

The canonical SMILES for actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide is C[n+]1ccc(C=CC=C2Sc3ccccc3N2CCO)c2ccccc21.[Ac].[Br-].

What is the InChIKey of actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide?

The InChIKey is WFMWORWSPVWDQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N2OS.Ac.BrH/c1-23-14-13-17(18-8-2-3-9-19(18)23)7-6-12-22-24(15-16-25)20-10-4-5-11-21(20)26-22;;/h2-14,25H,15-16H2,1H3;;1H/q+1;;/p-1.

What are the key properties of actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide?

actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide has a molecular weight of 668.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide is sourced from PubChem (CID 160747274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).