(2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid

C51H64N3O10S2+ — CID 158226307

About (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 158226307) has the molecular formula C51H64N3O10S2+ and a molecular weight of 943.22 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 158226307
• Molecular Formula: C51H64N3O10S2+
• Molecular Weight: 943.22 g/mol
• Exact Mass: 942.40
• IUPAC Name: (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CCCCCC1(C)C(/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCC2=C/C=C\C=C/C=C2)c2ccccc21
• InChI: InChI=1S/C51H63N3O10S2/c1-4-5-15-33-50(2)41-24-13-14-25-43(41)53(36-20-23-39-21-10-7-6-8-11-22-39)45(50)26-19-27-46-51(3,34-16-18-37-65(58,59)60)42-38-40(66(61,62)63)29-30-44(42)52(46)35-17-9-12-28-49(57)64-54-47(55)31-32-48(54)56/h6-8,10-11,13-14,19,21-22,24-27,29-30,38H,4-5,9,12,15-18,20,23,28,31-37H2,1-3H3,(H-,58,59,60,61,62,63)/p+1/b7-6-,8-6-,10-7-,11-8?,21-10?,22-11?,39-21?,39-22?
• InChIKey: XSDCRRQWHLQJPW-QQZNQPCTSA-O
• XLogP: 9.70
• TPSA: 178.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.22
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid (CID 158226307) is (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid is CCCCCC1(C)C(/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCC2=C/C=C\C=C/C=C2)c2ccccc21.

What is the InChIKey of (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is XSDCRRQWHLQJPW-QQZNQPCTSA-O. The full InChI is InChI=1S/C51H63N3O10S2/c1-4-5-15-33-50(2)41-24-13-14-25-43(41)53(36-20-23-39-21-10-7-6-8-11-22-39)45(50)26-19-27-46-51(3,34-16-18-37-65(58,59)60)42-38-40(66(61,62)63)29-30-44(42)52(46)35-17-9-12-28-49(57)64-54-47(55)31-32-48(54)56/h6-8,10-11,13-14,19,21-22,24-27,29-30,38H,4-5,9,12,15-18,20,23,28,31-37H2,1-3H3,(H-,58,59,60,61,62,63)/p+1/b7-6-,8-6-,10-7-,11-8?,21-10?,22-11?,39-21?,39-22?.

What are the key properties of (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid?

(2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 943.22 g/mol, XLogP of 9.70, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 158226307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).