5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate)

C64H58Cl4N4O6S4 — CID 158056909

About 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate)

5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate) (PubChem CID 158056909) has the molecular formula C64H58Cl4N4O6S4 and a molecular weight of 1249.27 g/mol. Its IUPAC name is 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate)
• PubChem CID: 158056909
• Molecular Formula: C64H58Cl4N4O6S4
• Molecular Weight: 1249.27 g/mol
• Exact Mass: 1246.20
• IUPAC Name: 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate)
• SMILES: CN1C(=CC=Cc2sc3c(Cl)cc(Cl)cc3[n+]2C)C(C)(Cc2ccc(CC3(C)C(=CC=Cc4sc5c(Cl)cc(Cl)cc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C50H44Cl4N4S2.2C7H8O3S/c1-49(35-13-7-9-15-39(35)55(3)43(49)17-11-19-45-57(5)41-27-33(51)25-37(53)47(41)59-45)29-31-21-23-32(24-22-31)30-50(2)36-14-8-10-16-40(36)56(4)44(50)18-12-20-46-58(6)42-28-34(52)26-38(54)48(42)60-46;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-28H,29-30H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
• InChIKey: YOSNBJZBUGZQSJ-UHFFFAOYSA-L
• XLogP: 15.27
• TPSA: 128.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1249.27
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate)?

The IUPAC name of 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate) (CID 158056909) is 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate).

What is the SMILES notation for 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate)?

The canonical SMILES for 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate) is CN1C(=CC=Cc2sc3c(Cl)cc(Cl)cc3[n+]2C)C(C)(Cc2ccc(CC3(C)C(=CC=Cc4sc5c(Cl)cc(Cl)cc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate)?

The InChIKey is YOSNBJZBUGZQSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C50H44Cl4N4S2.2C7H8O3S/c1-49(35-13-7-9-15-39(35)55(3)43(49)17-11-19-45-57(5)41-27-33(51)25-37(53)47(41)59-45)29-31-21-23-32(24-22-31)30-50(2)36-14-8-10-16-40(36)56(4)44(50)18-12-20-46-58(6)42-28-34(52)26-38(54)48(42)60-46;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-28H,29-30H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2.

What are the key properties of 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate)?

5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate) has a molecular weight of 1249.27 g/mol, XLogP of 15.27, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dichloro-2-[3-[3-[[4-[[2-[3-(5,7-dichloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 158056909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).