(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione

C108H132N10O24S3+2 — CID 159428433

About (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione

(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione (PubChem CID 159428433) has the molecular formula C108H132N10O24S3+2 and a molecular weight of 2050.49 g/mol. Its IUPAC name is (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione
• PubChem CID: 159428433
• Molecular Formula: C108H132N10O24S3+2
• Molecular Weight: 2050.49 g/mol
• Exact Mass: 2048.86
• IUPAC Name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione
• SMILES: CCCN1C(=O)C=CC1=O.Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCC[N+]1=C(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(SOOO)ccc31)O2.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCCCC(=O)NN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1
• InChI: InChI=1S/C51H61N5O9S.C50H60N4O13S2.C7H9NO2/c1-31-18-20-39-37(29-31)49(5,6)41(55(39)28-14-26-52-48(61)51(9)25-24-36-34(4)46(60)32(2)33(3)47(36)65-51)15-13-16-42-50(7,8)38-30-35(66(62,63)64)19-21-40(38)54(42)27-12-10-11-17-43(57)53-56-44(58)22-23-45(56)59;1-30-31(2)46-35(32(3)45(30)58)23-24-50(8,64-46)47(59)51-25-13-27-53-38-19-17-33(68-67-66-60)28-36(38)48(4,5)40(53)14-12-15-41-49(6,7)37-29-34(69(61,62)63)18-20-39(37)52(41)26-11-9-10-16-44(57)65-54-42(55)21-22-43(54)56;1-2-5-8-6(9)3-4-7(8)10/h13,15-16,18-23,29-30H,10-12,14,17,24-28H2,1-9H3,(H3-,52,53,57,60,61,62,63,64);12,14-15,17-20,28-29H,9-11,13,16,21-27H2,1-8H3,(H3-,51,58,59,60,61,62,63);3-4H,2,5H2,1H3/p+2
• InChIKey: UHFKDKHNCPFBLX-UHFFFAOYSA-P
• XLogP: 15.68
• TPSA: 444.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.49
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione?

The IUPAC name of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione (CID 159428433) is (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione.

What is the SMILES notation for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione?

The canonical SMILES for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione is CCCN1C(=O)C=CC1=O.Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCC[N+]1=C(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(SOOO)ccc31)O2.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](CCCCCC(=O)NN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1.

What is the InChIKey of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione?

The InChIKey is UHFKDKHNCPFBLX-UHFFFAOYSA-P. The full InChI is InChI=1S/C51H61N5O9S.C50H60N4O13S2.C7H9NO2/c1-31-18-20-39-37(29-31)49(5,6)41(55(39)28-14-26-52-48(61)51(9)25-24-36-34(4)46(60)32(2)33(3)47(36)65-51)15-13-16-42-50(7,8)38-30-35(66(62,63)64)19-21-40(38)54(42)27-12-10-11-17-43(57)53-56-44(58)22-23-45(56)59;1-30-31(2)46-35(32(3)45(30)58)23-24-50(8,64-46)47(59)51-25-13-27-53-38-19-17-33(68-67-66-60)28-36(38)48(4,5)40(53)14-12-15-41-49(6,7)37-29-34(69(61,62)63)18-20-39(37)52(41)26-11-9-10-16-44(57)65-54-42(55)21-22-43(54)56;1-2-5-8-6(9)3-4-7(8)10/h13,15-16,18-23,29-30H,10-12,14,17,24-28H2,1-9H3,(H3-,52,53,57,60,61,62,63,64);12,14-15,17-20,28-29H,9-11,13,16,21-27H2,1-8H3,(H3-,51,58,59,60,61,62,63);3-4H,2,5H2,1H3/p+2.

What are the key properties of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione?

(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione has a molecular weight of 2050.49 g/mol, XLogP of 15.68, 35 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E)-3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid;1-[6-[(2,5-dioxopyrrol-1-yl)amino]-6-oxohexyl]-2-[3-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;1-propylpyrrole-2,5-dione is sourced from PubChem (CID 159428433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).