3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole

C100H99N6O3S2+3 — CID 91549155

About 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole

3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole (PubChem CID 91549155) has the molecular formula C100H99N6O3S2+3 and a molecular weight of 1497.06 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole
• PubChem CID: 91549155
• Molecular Formula: C100H99N6O3S2+3
• Molecular Weight: 1497.06 g/mol
• Exact Mass: 1495.72
• IUPAC Name: 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole
• SMILES: C(=CC=C1Sc2ccc(-c3ccccc3)cc2N1CCOc1ccccc1)C=Cc1cc[n+](CCOc2ccccc2)c2ccccc12.CCN1C(=CC=C(C)C=Cc2cc[n+](C)c3cc(C)c(C)cc23)SC2C=C(C)C(C)=CC21.CC[n+]1c(/C=C/C=C/CC2C=CN(C)c3ccccc32)oc2ccc3ccccc3c21
• InChI: InChI=1S/C43H37N2O2S.C29H35N2S.C28H27N2O/c1-5-15-34(16-6-1)36-25-26-42-41(33-36)45(30-32-47-38-20-10-4-11-21-38)43(48-42)24-12-2-7-17-35-27-28-44(40-23-14-13-22-39(35)40)29-31-46-37-18-8-3-9-19-37;1-8-31-27-17-22(5)23(6)18-28(27)32-29(31)12-10-19(2)9-11-24-13-14-30(7)26-16-21(4)20(3)15-25(24)26;1-3-30-27(31-26-18-17-21-12-7-8-14-24(21)28(26)30)16-6-4-5-11-22-19-20-29(2)25-15-10-9-13-23(22)25/h1-28,33H,29-32H2;9-18,27-28H,8H2,1-7H3;4-10,12-20,22H,3,11H2,1-2H3/q3*+1/b;;5-4+,16-6+
• InChIKey: CGIVRCFKVCPHSS-RZUYINJXSA-N
• XLogP: 23.37
• TPSA: 52.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1497.06
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole?

The IUPAC name of 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole (CID 91549155) is 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole is C(=CC=C1Sc2ccc(-c3ccccc3)cc2N1CCOc1ccccc1)C=Cc1cc[n+](CCOc2ccccc2)c2ccccc12.CCN1C(=CC=C(C)C=Cc2cc[n+](C)c3cc(C)c(C)cc23)SC2C=C(C)C(C)=CC21.CC[n+]1c(/C=C/C=C/CC2C=CN(C)c3ccccc32)oc2ccc3ccccc3c21.

What is the InChIKey of 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole?

The InChIKey is CGIVRCFKVCPHSS-RZUYINJXSA-N. The full InChI is InChI=1S/C43H37N2O2S.C29H35N2S.C28H27N2O/c1-5-15-34(16-6-1)36-25-26-42-41(33-36)45(30-32-47-38-20-10-4-11-21-38)43(48-42)24-12-2-7-17-35-27-28-44(40-23-14-13-22-39(35)40)29-31-46-37-18-8-3-9-19-37;1-8-31-27-17-22(5)23(6)18-28(27)32-29(31)12-10-19(2)9-11-24-13-14-30(7)26-16-21(4)20(3)15-25(24)26;1-3-30-27(31-26-18-17-21-12-7-8-14-24(21)28(26)30)16-6-4-5-11-22-19-20-29(2)25-15-10-9-13-23(22)25/h1-28,33H,29-32H2;9-18,27-28H,8H2,1-7H3;4-10,12-20,22H,3,11H2,1-2H3/q3*+1/b;;5-4+,16-6+.

What are the key properties of 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole?

3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole has a molecular weight of 1497.06 g/mol, XLogP of 23.37, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole is sourced from PubChem (CID 91549155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).