2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid

C55H68N3O17S3+ — CID 168842486

About 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid

2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 168842486) has the molecular formula C55H68N3O17S3+ and a molecular weight of 1139.35 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 168842486
• Molecular Formula: C55H68N3O17S3+
• Molecular Weight: 1139.35 g/mol
• Exact Mass: 1138.37
• IUPAC Name: 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid
• SMILES: COCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4c(C)cc(S(=O)(=O)O)cc4C3(C)CCOC)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(CCOC)c2cc(SOOO)cc(C)c21
• InChI: InChI=1S/C55H67N3O17S3/c1-36-32-41(76-75-74-62)34-44-51(36)57(28-31-71-7)47(54(44,3)25-29-69-5)22-16-39-13-11-12-38(53(39)72-40-17-19-42(20-18-40)77(63,64)65)15-21-46-55(4,26-30-70-6)45-35-43(78(66,67)68)33-37(2)52(45)56(46)27-10-8-9-14-50(61)73-58-48(59)23-24-49(58)60/h15-22,32-35H,8-14,23-31H2,1-7H3,(H2-,62,63,64,65,66,67,68)/p+1
• InChIKey: DAKJETSWFZGEGV-UHFFFAOYSA-O
• XLogP: 9.13
• TPSA: 254.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.35
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid (CID 168842486) is 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid is COCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4c(C)cc(S(=O)(=O)O)cc4C3(C)CCOC)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(CCOC)c2cc(SOOO)cc(C)c21.

What is the InChIKey of 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is DAKJETSWFZGEGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H67N3O17S3/c1-36-32-41(76-75-74-62)34-44-51(36)57(28-31-71-7)47(54(44,3)25-29-69-5)22-16-39-13-11-12-38(53(39)72-40-17-19-42(20-18-40)77(63,64)65)15-21-46-55(4,26-30-70-6)45-35-43(78(66,67)68)33-37(2)52(45)56(46)27-10-8-9-14-50(61)73-58-48(59)23-24-49(58)60/h15-22,32-35H,8-14,23-31H2,1-7H3,(H2-,62,63,64,65,66,67,68)/p+1.

What are the key properties of 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid?

2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 1139.35 g/mol, XLogP of 9.13, 26 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-3-[(2E)-2-[1,3-bis(2-methoxyethyl)-3,7-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3,7-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 168842486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).