4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate

C93H96N7O9S5+ — CID 161055564

About 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate

4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate (PubChem CID 161055564) has the molecular formula C93H96N7O9S5+ and a molecular weight of 1616.17 g/mol. Its IUPAC name is 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 161055564
• Molecular Formula: C93H96N7O9S5+
• Molecular Weight: 1616.17 g/mol
• Exact Mass: 1614.59
• IUPAC Name: 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate
• SMILES: CCC(C=Cc1cc[n+](CCO)c2ccccc12)=CC=C1Sc2cc(C)c(C)cc2N1C.CCCS(=O)(=O)NCC[n+]1ccc(C=CC(C)=CC=C2Sc3cc(C)ccc3N2CC(=O)[O-])c2cc(C)ccc21.CSc1ccc2c(c1)SC(=CC=C(C)C=Cc1cc[n+](CCC(=O)O)c3ccccc13)N2Cc1ccc(C(=O)[O-])cc1
• InChI: InChI=1S/C34H30N2O4S2.C31H35N3O4S2.C28H31N2OS/c1-23(7-11-25-17-19-35(20-18-33(37)38)29-6-4-3-5-28(25)29)8-16-32-36(22-24-9-12-26(13-10-24)34(39)40)30-15-14-27(41-2)21-31(30)42-32;1-5-18-40(37,38)32-15-17-33-16-14-25(26-19-23(3)7-11-27(26)33)10-6-22(2)9-13-30-34(21-31(35)36)28-12-8-24(4)20-29(28)39-30;1-5-22(11-13-28-29(4)26-18-20(2)21(3)19-27(26)32-28)10-12-23-14-15-30(16-17-31)25-9-7-6-8-24(23)25/h3-17,19,21H,18,20,22H2,1-2H3,(H-,37,38,39,40);6-14,16,19-20,32H,5,15,17-18,21H2,1-4H3;6-15,18-19,31H,5,16-17H2,1-4H3/q;;+1
• InChIKey: UCRWYFLJOVZJEG-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 205.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.17
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', '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 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate (CID 161055564) is 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate is CCC(C=Cc1cc[n+](CCO)c2ccccc12)=CC=C1Sc2cc(C)c(C)cc2N1C.CCCS(=O)(=O)NCC[n+]1ccc(C=CC(C)=CC=C2Sc3cc(C)ccc3N2CC(=O)[O-])c2cc(C)ccc21.CSc1ccc2c(c1)SC(=CC=C(C)C=Cc1cc[n+](CCC(=O)O)c3ccccc13)N2Cc1ccc(C(=O)[O-])cc1.

What is the InChIKey of 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate?

The InChIKey is UCRWYFLJOVZJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O4S2.C31H35N3O4S2.C28H31N2OS/c1-23(7-11-25-17-19-35(20-18-33(37)38)29-6-4-3-5-28(25)29)8-16-32-36(22-24-9-12-26(13-10-24)34(39)40)30-15-14-27(41-2)21-31(30)42-32;1-5-18-40(37,38)32-15-17-33-16-14-25(26-19-23(3)7-11-27(26)33)10-6-22(2)9-13-30-34(21-31(35)36)28-12-8-24(4)20-29(28)39-30;1-5-22(11-13-28-29(4)26-18-20(2)21(3)19-27(26)32-28)10-12-23-14-15-30(16-17-31)25-9-7-6-8-24(23)25/h3-17,19,21H,18,20,22H2,1-2H3,(H-,37,38,39,40);6-14,16,19-20,32H,5,15,17-18,21H2,1-4H3;6-15,18-19,31H,5,16-17H2,1-4H3/q;;+1.

What are the key properties of 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate?

4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 1616.17 g/mol, XLogP of 16.71, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[1-(2-carboxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-6-methylsulfanyl-1,3-benzothiazol-3-yl]methyl]benzoate;2-[4-[3-ethyl-5-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]quinolin-1-ium-1-yl]ethanol;2-[6-methyl-2-[3-methyl-5-[6-methyl-1-[2-(propylsulfonylamino)ethyl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 161055564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).