2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate

C22H21BF4N2OS — CID 73012316

About 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate

2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate (PubChem CID 73012316) has the molecular formula C22H21BF4N2OS and a molecular weight of 448.29 g/mol. Its IUPAC name is 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate.

Molecular Properties

• Compound Name: 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate
• PubChem CID: 73012316
• Molecular Formula: C22H21BF4N2OS
• Molecular Weight: 448.29 g/mol
• Exact Mass: 448.14
• IUPAC Name: 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate
• SMILES: CN1C(=CC=Cc2cc[n+](CCO)c3ccccc23)Sc2ccccc21.F[B-](F)(F)F
• InChI: InChI=1S/C22H21N2OS.BF4/c1-23-20-10-4-5-11-21(20)26-22(23)12-6-7-17-13-14-24(15-16-25)19-9-3-2-8-18(17)19;2-1(3,4)5/h2-14,25H,15-16H2,1H3;/q+1;-1
• InChIKey: XHQKRIIPKKHSSY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 27.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.29
LogP ≤ 5	5.52
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate?

The IUPAC name of 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate (CID 73012316) is 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate.

What is the SMILES notation for 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate?

The canonical SMILES for 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate is CN1C(=CC=Cc2cc[n+](CCO)c3ccccc23)Sc2ccccc21.F[B-](F)(F)F.

What is the InChIKey of 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate?

The InChIKey is XHQKRIIPKKHSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2OS.BF4/c1-23-20-10-4-5-11-21(20)26-22(23)12-6-7-17-13-14-24(15-16-25)19-9-3-2-8-18(17)19;2-1(3,4)5/h2-14,25H,15-16H2,1H3;/q+1;-1.

What are the key properties of 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate?

2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate has a molecular weight of 448.29 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]ethanol tetrafluoroborate is sourced from PubChem (CID 73012316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).