3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate

C36H38N2O6S3 — CID 53425600

About 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate

3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate (PubChem CID 53425600) has the molecular formula C36H38N2O6S3 and a molecular weight of 690.91 g/mol. Its IUPAC name is 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate
• PubChem CID: 53425600
• Molecular Formula: C36H38N2O6S3
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.19
• IUPAC Name: 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate
• SMILES: CCN1C(=CC=C2C=C(C=Cc3sc4ccc(OC)cc4[n+]3CC)COC2)Sc2ccc(OC)cc21.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C29H31N2O3S2.C7H8O3S/c1-5-30-24-16-22(32-3)9-11-26(24)35-28(30)13-7-20-15-21(19-34-18-20)8-14-29-31(6-2)25-17-23(33-4)10-12-27(25)36-29;1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,5-6,18-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: GPRLXCHFEGZIAE-UHFFFAOYSA-M
• XLogP: 7.49
• TPSA: 92.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate?

The IUPAC name of 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate (CID 53425600) is 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate.

What is the SMILES notation for 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate?

The canonical SMILES for 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate is CCN1C(=CC=C2C=C(C=Cc3sc4ccc(OC)cc4[n+]3CC)COC2)Sc2ccc(OC)cc21.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate?

The InChIKey is GPRLXCHFEGZIAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N2O3S2.C7H8O3S/c1-5-30-24-16-22(32-3)9-11-26(24)35-28(30)13-7-20-15-21(19-34-18-20)8-14-29-31(6-2)25-17-23(33-4)10-12-27(25)36-29;1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,5-6,18-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

What are the key properties of 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate?

3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate has a molecular weight of 690.91 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate is sourced from PubChem (CID 53425600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).