[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate

C87H91N6O20S6-3 — CID 91870906

About [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate

[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate (PubChem CID 91870906) has the molecular formula C87H91N6O20S6-3 and a molecular weight of 1733.11 g/mol. Its IUPAC name is [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate.

Molecular Properties

• Compound Name: [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate
• PubChem CID: 91870906
• Molecular Formula: C87H91N6O20S6-3
• Molecular Weight: 1733.11 g/mol
• Exact Mass: 1731.46
• IUPAC Name: [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1(C)C(/C=C/C=C2/N(CS(=O)(=O)[O-])c3ccccc3C2(C)C)=[N+](CS(=O)(=O)[O-])c2ccccc21.COc1ccc2c(c1)C(C)(C)C(/C=C/C=C1/N(CS(=O)(=O)[O-])c3ccc(OC)cc3C1(C)C)=[N+]2CS(=O)(=O)[O-]
• InChI: InChI=1S/C35H34N2O6S2.C27H32N2O8S2.C25H28N2O6S2/c1-34(2)30(36(22-44(38,39)40)28-20-18-24-12-8-10-14-26(24)32(28)34)16-6-5-7-17-31-35(3,4)33-27-15-11-9-13-25(27)19-21-29(33)37(31)23-45(41,42)43;1-26(2)20-14-18(36-5)10-12-22(20)28(16-38(30,31)32)24(26)8-7-9-25-27(3,4)21-15-19(37-6)11-13-23(21)29(25)17-39(33,34)35;1-24(2)18-10-5-7-12-20(18)26(16-34(28,29)30)22(24)14-9-15-23-25(3,4)19-11-6-8-13-21(19)27(23)17-35(31,32)33/h5-21H,22-23H2,1-4H3,(H-,38,39,40,41,42,43);7-15H,16-17H2,1-6H3,(H-,30,31,32,33,34,35);5-15H,16-17H2,1-4H3,(H-,28,29,30,31,32,33)/p-3
• InChIKey: CHXBGCYCWIFLFO-UHFFFAOYSA-K
• XLogP: 12.80
• TPSA: 380.41 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.11
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate?

The IUPAC name of [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate (CID 91870906) is [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate.

What is the SMILES notation for [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate?

The canonical SMILES for [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate is CC1(C)C(/C=C/C=C/C=C2/N(CS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1(C)C(/C=C/C=C2/N(CS(=O)(=O)[O-])c3ccccc3C2(C)C)=[N+](CS(=O)(=O)[O-])c2ccccc21.COc1ccc2c(c1)C(C)(C)C(/C=C/C=C1/N(CS(=O)(=O)[O-])c3ccc(OC)cc3C1(C)C)=[N+]2CS(=O)(=O)[O-].

What is the InChIKey of [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate?

The InChIKey is CHXBGCYCWIFLFO-UHFFFAOYSA-K. The full InChI is InChI=1S/C35H34N2O6S2.C27H32N2O8S2.C25H28N2O6S2/c1-34(2)30(36(22-44(38,39)40)28-20-18-24-12-8-10-14-26(24)32(28)34)16-6-5-7-17-31-35(3,4)33-27-15-11-9-13-25(27)19-21-29(33)37(31)23-45(41,42)43;1-26(2)20-14-18(36-5)10-12-22(20)28(16-38(30,31)32)24(26)8-7-9-25-27(3,4)21-15-19(37-6)11-13-23(21)29(25)17-39(33,34)35;1-24(2)18-10-5-7-12-20(18)26(16-34(28,29)30)22(24)14-9-15-23-25(3,4)19-11-6-8-13-21(19)27(23)17-35(31,32)33/h5-21H,22-23H2,1-4H3,(H-,38,39,40,41,42,43);7-15H,16-17H2,1-6H3,(H-,30,31,32,33,34,35);5-15H,16-17H2,1-4H3,(H-,28,29,30,31,32,33)/p-3.

What are the key properties of [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate?

[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate has a molecular weight of 1733.11 g/mol, XLogP of 12.80, 21 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(sulfonatomethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]methanesulfonate;[(2E)-2-[(E)-3-[3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate;[(2E)-5-methoxy-2-[(E)-3-[5-methoxy-3,3-dimethyl-1-(sulfonatomethyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]methanesulfonate is sourced from PubChem (CID 91870906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).