(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride

C99H120B2F8N6O12S9 — CID 158589095

About (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride

(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride (PubChem CID 158589095) has the molecular formula C99H120B2F8N6O12S9 and a molecular weight of 2048.29 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride
• PubChem CID: 158589095
• Molecular Formula: C99H120B2F8N6O12S9
• Molecular Weight: 2048.29 g/mol
• Exact Mass: 2046.65
• IUPAC Name: (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride
• SMILES: C.C.CCN1/C(=C/C2=C/C(=C/C3Sc4ccc(SOOC)cc4[NH+]3CC)CC(C)(C)C2)Sc2ccc(S(C)(=O)=O)cc21.CCN1/C(=C/C2=C/C(=C/c3cc[n+](CC)c4ccc(C)cc34)CC(C)(C)C2)Sc2ccc(S(C)(=O)=O)cc21.CCN1/C(=C/C=C(C)/C=C/c2cc[n+](CC)c3ccc(OC)cc23)Sc2cc(S(C)(=O)=O)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.FB(F)F.FB(F)F.[F-].[F-]
• InChI: InChI=1S/C32H37N2O2S2.C30H36N2O4S4.C28H31N2O3S2.C7H8O3S.2CH4.2BF3.2FH/c1-7-33-14-13-25(27-15-22(3)9-11-28(27)33)17-23-16-24(21-32(4,5)20-23)18-31-34(8-2)29-19-26(38(6,35)36)10-12-30(29)37-31;1-7-31-24-16-22(39-36-35-5)9-11-26(24)37-28(31)14-20-13-21(19-30(3,4)18-20)15-29-32(8-2)25-17-23(40(6,33)34)10-12-27(25)38-29;1-6-29-17-16-21(24-18-22(33-4)11-13-25(24)29)10-8-20(3)9-15-28-30(7-2)26-14-12-23(35(5,31)32)19-27(26)34-28;1-6-2-4-7(5-3-6)11(8,9)10;;;2*2-1(3)4;;/h9-19H,7-8,20-21H2,1-6H3;9-17,28H,7-8,18-19H2,1-6H3;8-19H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10);2*1H4;;;2*1H/q+1;;+1;;;;;;;/p-2/b;20-14-,29-15-
• InChIKey: XVPRZMMPWIGTHK-MOVBQZOWSA-L
• XLogP: 18.18
• TPSA: 209.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.29
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride?

The IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride (CID 158589095) is (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride.

What is the SMILES notation for (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride?

The canonical SMILES for (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride is C.C.CCN1/C(=C/C2=C/C(=C/C3Sc4ccc(SOOC)cc4[NH+]3CC)CC(C)(C)C2)Sc2ccc(S(C)(=O)=O)cc21.CCN1/C(=C/C2=C/C(=C/c3cc[n+](CC)c4ccc(C)cc34)CC(C)(C)C2)Sc2ccc(S(C)(=O)=O)cc21.CCN1/C(=C/C=C(C)/C=C/c2cc[n+](CC)c3ccc(OC)cc23)Sc2cc(S(C)(=O)=O)ccc21.Cc1ccc(S(=O)(=O)[O-])cc1.FB(F)F.FB(F)F.[F-].[F-].

What is the InChIKey of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride?

The InChIKey is XVPRZMMPWIGTHK-MOVBQZOWSA-L. The full InChI is InChI=1S/C32H37N2O2S2.C30H36N2O4S4.C28H31N2O3S2.C7H8O3S.2CH4.2BF3.2FH/c1-7-33-14-13-25(27-15-22(3)9-11-28(27)33)17-23-16-24(21-32(4,5)20-23)18-31-34(8-2)29-19-26(38(6,35)36)10-12-30(29)37-31;1-7-31-24-16-22(39-36-35-5)9-11-26(24)37-28(31)14-20-13-21(19-30(3,4)18-20)15-29-32(8-2)25-17-23(40(6,33)34)10-12-27(25)38-29;1-6-29-17-16-21(24-18-22(33-4)11-13-25(24)29)10-8-20(3)9-15-28-30(7-2)26-14-12-23(35(5,31)32)19-27(26)34-28;1-6-2-4-7(5-3-6)11(8,9)10;;;2*2-1(3)4;;/h9-19H,7-8,20-21H2,1-6H3;9-17,28H,7-8,18-19H2,1-6H3;8-19H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10);2*1H4;;;2*1H/q+1;;+1;;;;;;;/p-2/b;20-14-,29-15-;;;;;;;;.

What are the key properties of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride?

(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride has a molecular weight of 2048.29 g/mol, XLogP of 18.18, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethyl-6-methoxyquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-6-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-5-methylperoxysulfanyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;(2Z)-3-ethyl-2-[[(3E)-3-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methylsulfonyl-1,3-benzothiazole;methane;4-methylbenzenesulfonate;bis(trifluoroborane);difluoride is sourced from PubChem (CID 158589095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).