1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C102H127N7O18S2+2 — CID 158797618

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 158797618) has the molecular formula C102H127N7O18S2+2 and a molecular weight of 1803.30 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 158797618
• Molecular Formula: C102H127N7O18S2+2
• Molecular Weight: 1803.30 g/mol
• Exact Mass: 1801.87
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCCC(=O)ON3C(=O)CCC3=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/C53H64N4O10S.C49H61N3O8S/c1-33-20-22-41-39(31-33)51(5,6)43(56(41)30-16-28-54-50(62)53(9)27-26-38-36(4)48(61)34(2)35(3)49(38)66-53)17-12-10-13-18-44-52(7,8)40-32-37(68(63,64)65)21-23-42(40)55(44)29-15-11-14-19-47(60)67-57-45(58)24-25-46(57)59;1-31-20-22-39-37(29-31)47(5,6)41(52(39)28-16-26-50-46(56)49(9)25-24-36-34(4)44(55)32(2)33(3)45(36)60-49)17-12-10-13-18-42-48(7,8)38-30-35(61(57,58)59)21-23-40(38)51(42)27-15-11-14-19-43(53)54/h10,12-13,17-18,20-23,31-32H,11,14-16,19,24-30H2,1-9H3,(H2-,54,61,62,63,64,65);10,12-13,17-18,20-23,29-30H,11,14-16,19,24-28H2,1-9H3,(H3-,50,53,54,55,56,57,58,59)/p+2
• InChIKey: MJFCPLLSSMUZBO-UHFFFAOYSA-P
• XLogP: 17.48
• TPSA: 339.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.30
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 158797618) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCCNC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1.Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCCC(=O)ON3C(=O)CCC3=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 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is MJFCPLLSSMUZBO-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H64N4O10S.C49H61N3O8S/c1-33-20-22-41-39(31-33)51(5,6)43(56(41)30-16-28-54-50(62)53(9)27-26-38-36(4)48(61)34(2)35(3)49(38)66-53)17-12-10-13-18-44-52(7,8)40-32-37(68(63,64)65)21-23-42(40)55(44)29-15-11-14-19-47(60)67-57-45(58)24-25-46(57)59;1-31-20-22-39-37(29-31)47(5,6)41(52(39)28-16-26-50-46(56)49(9)25-24-36-34(4)44(55)32(2)33(3)45(36)60-49)17-12-10-13-18-42-48(7,8)38-30-35(61(57,58)59)21-23-40(38)51(42)27-15-11-14-19-43(53)54/h10,12-13,17-18,20-23,31-32H,11,14-16,19,24-30H2,1-9H3,(H2-,54,61,62,63,64,65);10,12-13,17-18,20-23,29-30H,11,14-16,19,24-28H2,1-9H3,(H3-,50,53,54,55,56,57,58,59)/p+2.

What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 1803.30 g/mol, XLogP of 17.48, 31 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid;6-[2-[5-[1-[3-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 158797618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).