3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid

C51H47N6O16S2+ — CID 20610467

About 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid

3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid (PubChem CID 20610467) has the molecular formula C51H47N6O16S2+ and a molecular weight of 1064.10 g/mol. Its IUPAC name is 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid
• PubChem CID: 20610467
• Molecular Formula: C51H47N6O16S2+
• Molecular Weight: 1064.10 g/mol
• Exact Mass: 1063.25
• IUPAC Name: 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid
• SMILES: O=C(CCCCCN1/C(=C/C=C/C=C/c2oc3cc4[nH]c5ccc(S(=O)(=O)O)cc5c4cc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)Oc2cc3[nH]c4ccc(SOOO)cc4c3cc21)ON1C(=O)CCC1=O
• InChI: InChI=1S/C51H46N6O16S2/c58-44-18-19-45(59)56(44)70-50(62)12-6-2-8-22-54-40-26-34-32-24-30(74-73-72-64)14-16-36(32)52-38(34)28-42(40)68-48(54)10-4-1-5-11-49-55(23-9-3-7-13-51(63)71-57-46(60)20-21-47(57)61)41-27-35-33-25-31(75(65,66)67)15-17-37(33)53-39(35)29-43(41)69-49/h1,4-5,10-11,14-17,24-29,52-53H,2-3,6-9,12-13,18-23H2,(H-,64,65,66,67)/p+1
• InChIKey: RKBIGYHPTJKBSO-UHFFFAOYSA-O
• XLogP: 8.31
• TPSA: 281.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.10
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid?

The IUPAC name of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid (CID 20610467) is 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid.

What is the SMILES notation for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid?

The canonical SMILES for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid is O=C(CCCCCN1/C(=C/C=C/C=C/c2oc3cc4[nH]c5ccc(S(=O)(=O)O)cc5c4cc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)Oc2cc3[nH]c4ccc(SOOO)cc4c3cc21)ON1C(=O)CCC1=O.

What is the InChIKey of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid?

The InChIKey is RKBIGYHPTJKBSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H46N6O16S2/c58-44-18-19-45(59)56(44)70-50(62)12-6-2-8-22-54-40-26-34-32-24-30(74-73-72-64)14-16-36(32)52-38(34)28-42(40)68-48(54)10-4-1-5-11-49-55(23-9-3-7-13-51(63)71-57-46(60)20-21-47(57)61)41-27-35-33-25-31(75(65,66)67)15-17-37(33)53-39(35)29-43(41)69-49/h1,4-5,10-11,14-17,24-29,52-53H,2-3,6-9,12-13,18-23H2,(H-,64,65,66,67)/p+1.

What are the key properties of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid?

3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid has a molecular weight of 1064.10 g/mol, XLogP of 8.31, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E,5Z)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(trioxidanylsulfanyl)-9H-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-sulfonic acid is sourced from PubChem (CID 20610467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).