potassium 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-oxidoperoxysulfanyl-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-sulfonate

C51H45KN6O16S2 — CID 20610466

IUPACpotassium 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-oxidoperoxysulfanyl-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-sulfonate
SMILESO=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(SOO[O-])cc4c3cc21)ON1C(=O)CCC1=O.[K+]
InChIInChI=1S/C51H46N6O16S2.K/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);/q;+1/p-1
InChIKeyBMWRTKQMMOWHHA-UHFFFAOYSA-M
MW1101.18 g/mol
LogP3.77
Rot. Bonds21

About potassium 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-oxidoperoxysulfanyl-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-sulfonate

potassium 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-oxidoperoxysulfanyl-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-sulfonate (PubChem CID 20610466) has the molecular formula C51H45KN6O16S2 and a molecular weight of 1101.18 g/mol. Its IUPAC name is potassium 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-oxidoperoxysulfanyl-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-sulfonate.

Molecular Properties

Compound Namepotassium 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-oxidoperoxysulfanyl-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-sulfonate
PubChem CID20610466
Molecular FormulaC51H45KN6O16S2
Molecular Weight1101.18 g/mol
Exact Mass1100.20
IUPAC Namepotassium 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-oxidoperoxysulfanyl-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-sulfonate
SMILESO=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(SOO[O-])cc4c3cc21)ON1C(=O)CCC1=O.[K+]
InChIInChI=1S/C51H46N6O16S2.K/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);/q;+1/p-1
InChIKeyBMWRTKQMMOWHHA-UHFFFAOYSA-M
XLogP3.77
TPSA287.15 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.18
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

Analyze potassium 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-oxidoperoxysulfanyl-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-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 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-oxidoperoxysulfanyl-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-sulfonate?
The IUPAC name of potassium 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-oxidoperoxysulfanyl-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-sulfonate (CID 20610466) is potassium 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-oxidoperoxysulfanyl-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-sulfonate.
What is the SMILES notation for potassium 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-oxidoperoxysulfanyl-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-sulfonate?
The canonical SMILES for potassium 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-oxidoperoxysulfanyl-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-sulfonate 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(SOO[O-])cc4c3cc21)ON1C(=O)CCC1=O.[K+].
What is the InChIKey of potassium 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-oxidoperoxysulfanyl-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-sulfonate?
The InChIKey is BMWRTKQMMOWHHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H46N6O16S2.K/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);/q;+1/p-1.
What are the key properties of potassium 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-oxidoperoxysulfanyl-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-sulfonate?
potassium 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-oxidoperoxysulfanyl-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-sulfonate has a molecular weight of 1101.18 g/mol, XLogP of 3.77, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 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-oxidoperoxysulfanyl-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-sulfonate is sourced from PubChem (CID 20610466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).