2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide

C93H88Br3FN6O6S3 — CID 162002218

About 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide

2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide (PubChem CID 162002218) has the molecular formula C93H88Br3FN6O6S3 and a molecular weight of 1740.67 g/mol. Its IUPAC name is 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide.

Molecular Properties

• Compound Name: 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide
• PubChem CID: 162002218
• Molecular Formula: C93H88Br3FN6O6S3
• Molecular Weight: 1740.67 g/mol
• Exact Mass: 1736.35
• IUPAC Name: 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide
• SMILES: C(=Cc1cc[n+](Cc2ccccc2)c2ccccc12)C=C1Sc2ccccc2N1CCOc1ccccc1.CCOC(=O)CCCN1C(=CC=Cc2cc[n+](CCO)c3ccccc23)Sc2ccccc21.CCOC(=O)CCCN1C(=CC=Cc2cc[n+](Cc3ccc(F)cc3)c3ccccc23)Sc2ccccc21.[Br-].[Br-].[Br-]
• InChI: InChI=1S/C34H29N2OS.C32H30FN2O2S.C27H29N2O3S.3BrH/c1-3-12-27(13-4-1)26-35-23-22-28(30-17-7-8-18-31(30)35)14-11-21-34-36(32-19-9-10-20-33(32)38-34)24-25-37-29-15-5-2-6-16-29;1-2-37-32(36)15-8-21-35-29-12-5-6-13-30(29)38-31(35)14-7-9-25-20-22-34(28-11-4-3-10-27(25)28)23-24-16-18-26(33)19-17-24;1-2-32-27(31)15-8-17-29-24-12-5-6-13-25(24)33-26(29)14-7-9-21-16-18-28(19-20-30)23-11-4-3-10-22(21)23;;;/h1-23H,24-26H2;3-7,9-14,16-20,22H,2,8,15,21,23H2,1H3;3-7,9-14,16,18,30H,2,8,15,17,19-20H2,1H3;3*1H/q3*+1;;;/p-3
• InChIKey: VFTDEDGFMCXLFK-UHFFFAOYSA-K
• XLogP: 10.79
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.67
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide?

The IUPAC name of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide (CID 162002218) is 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide.

What is the SMILES notation for 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide?

The canonical SMILES for 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide is C(=Cc1cc[n+](Cc2ccccc2)c2ccccc12)C=C1Sc2ccccc2N1CCOc1ccccc1.CCOC(=O)CCCN1C(=CC=Cc2cc[n+](CCO)c3ccccc23)Sc2ccccc21.CCOC(=O)CCCN1C(=CC=Cc2cc[n+](Cc3ccc(F)cc3)c3ccccc23)Sc2ccccc21.[Br-].[Br-].[Br-].

What is the InChIKey of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide?

The InChIKey is VFTDEDGFMCXLFK-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H29N2OS.C32H30FN2O2S.C27H29N2O3S.3BrH/c1-3-12-27(13-4-1)26-35-23-22-28(30-17-7-8-18-31(30)35)14-11-21-34-36(32-19-9-10-20-33(32)38-34)24-25-37-29-15-5-2-6-16-29;1-2-37-32(36)15-8-21-35-29-12-5-6-13-30(29)38-31(35)14-7-9-25-20-22-34(28-11-4-3-10-27(25)28)23-24-16-18-26(33)19-17-24;1-2-32-27(31)15-8-17-29-24-12-5-6-13-25(24)33-26(29)14-7-9-21-16-18-28(19-20-30)23-11-4-3-10-22(21)23;;;/h1-23H,24-26H2;3-7,9-14,16-20,22H,2,8,15,21,23H2,1H3;3-7,9-14,16,18,30H,2,8,15,17,19-20H2,1H3;3*1H/q3*+1;;;/p-3.

What are the key properties of 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide?

2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide has a molecular weight of 1740.67 g/mol, XLogP of 10.79, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzylquinolin-1-ium-4-yl)prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzothiazole;ethyl 4-[2-[3-[1-[(4-fluorophenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;ethyl 4-[2-[3-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butanoate;tribromide is sourced from PubChem (CID 162002218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).