potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate

C49H41KN6O16S2 — CID 20714924

IUPACpotassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate
SMILESO=C(CN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2CC(=O)ON2C(=O)CCC2=O)c2ccccc2n4CCCS(=O)(=O)[O-])Oc2cc3c(cc21)c1ccccc1n3CCCS(=O)(=O)[O-])ON1C(=O)CCC1=O.[K+]
InChIInChI=1S/C49H42N6O16S2.K/c56-42-16-17-43(57)54(42)70-48(60)28-52-38-24-32-30-10-4-6-12-34(30)50(20-8-22-72(62,63)64)36(32)26-40(38)68-46(52)14-2-1-3-15-47-53(29-49(61)71-55-44(58)18-19-45(55)59)39-25-33-31-11-5-7-13-35(31)51(21-9-23-73(65,66)67)37(33)27-41(39)69-47;/h1-7,10-15,24-27H,8-9,16-23,28-29H2,(H-,62,63,64,65,66,67);/q;+1/p-1
InChIKeyIHJXAQFYZRFRJQ-UHFFFAOYSA-M
MW1073.12 g/mol
LogP1.33
Rot. Bonds17

About potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate

potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate (PubChem CID 20714924) has the molecular formula C49H41KN6O16S2 and a molecular weight of 1073.12 g/mol. Its IUPAC name is potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate
PubChem CID20714924
Molecular FormulaC49H41KN6O16S2
Molecular Weight1073.12 g/mol
Exact Mass1072.17
IUPAC Namepotassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate
SMILESO=C(CN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2CC(=O)ON2C(=O)CCC2=O)c2ccccc2n4CCCS(=O)(=O)[O-])Oc2cc3c(cc21)c1ccccc1n3CCCS(=O)(=O)[O-])ON1C(=O)CCC1=O.[K+]
InChIInChI=1S/C49H42N6O16S2.K/c56-42-16-17-43(57)54(42)70-48(60)28-52-38-24-32-30-10-4-6-12-34(30)50(20-8-22-72(62,63)64)36(32)26-40(38)68-46(52)14-2-1-3-15-47-53(29-49(61)71-55-44(58)18-19-45(55)59)39-25-33-31-11-5-7-13-35(31)51(21-9-23-73(65,66)67)37(33)27-41(39)69-47;/h1-7,10-15,24-27H,8-9,16-23,28-29H2,(H-,62,63,64,65,66,67);/q;+1/p-1
InChIKeyIHJXAQFYZRFRJQ-UHFFFAOYSA-M
XLogP1.33
TPSA281.11 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.12
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate?
The IUPAC name of potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate (CID 20714924) is potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate?
The canonical SMILES for potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate is O=C(CN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2CC(=O)ON2C(=O)CCC2=O)c2ccccc2n4CCCS(=O)(=O)[O-])Oc2cc3c(cc21)c1ccccc1n3CCCS(=O)(=O)[O-])ON1C(=O)CCC1=O.[K+].
What is the InChIKey of potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate?
The InChIKey is IHJXAQFYZRFRJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H42N6O16S2.K/c56-42-16-17-43(57)54(42)70-48(60)28-52-38-24-32-30-10-4-6-12-34(30)50(20-8-22-72(62,63)64)36(32)26-40(38)68-46(52)14-2-1-3-15-47-53(29-49(61)71-55-44(58)18-19-45(55)59)39-25-33-31-11-5-7-13-35(31)51(21-9-23-73(65,66)67)37(33)27-41(39)69-47;/h1-7,10-15,24-27H,8-9,16-23,28-29H2,(H-,62,63,64,65,66,67);/q;+1/p-1.
What are the key properties of potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate?
potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate has a molecular weight of 1073.12 g/mol, XLogP of 1.33, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(2Z)-3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[(2E,4E)-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-9-(3-sulfonatopropyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-[1,3]oxazolo[5,4-b]carbazol-9-yl]propane-1-sulfonate is sourced from PubChem (CID 20714924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).