potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate

C43H29KN6O16S2 — CID 20714918

IUPACpotassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate
SMILESO=C(CN1/C(=C/C=C/C=C/c2oc3cc4[nH]c5ccc(S(=O)(=O)[O-])cc5c4cc3[n+]2CC(=O)ON2C(=O)CCC2=O)Oc2cc3[nH]c4ccc(S(=O)(=O)[O-])cc4c3cc21)ON1C(=O)CCC1=O.[K+]
InChIInChI=1S/C43H30N6O16S2.K/c50-36-10-11-37(51)48(36)64-42(54)20-46-32-16-26-24-14-22(66(56,57)58)6-8-28(24)44-30(26)18-34(32)62-40(46)4-2-1-3-5-41-47(21-43(55)65-49-38(52)12-13-39(49)53)33-17-27-25-15-23(67(59,60)61)7-9-29(25)45-31(27)19-35(33)63-41;/h1-9,14-19,44-45H,10-13,20-21H2,(H-,56,57,58,59,60,61);/q;+1/p-1
InChIKeyUBGHEHRDPOSLBF-UHFFFAOYSA-M
MW988.96 g/mol
LogP0.33
Rot. Bonds11

About potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate

potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate (PubChem CID 20714918) has the molecular formula C43H29KN6O16S2 and a molecular weight of 988.96 g/mol. Its IUPAC name is potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate.

Molecular Properties

Compound Namepotassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate
PubChem CID20714918
Molecular FormulaC43H29KN6O16S2
Molecular Weight988.96 g/mol
Exact Mass988.07
IUPAC Namepotassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate
SMILESO=C(CN1/C(=C/C=C/C=C/c2oc3cc4[nH]c5ccc(S(=O)(=O)[O-])cc5c4cc3[n+]2CC(=O)ON2C(=O)CCC2=O)Oc2cc3[nH]c4ccc(S(=O)(=O)[O-])cc4c3cc21)ON1C(=O)CCC1=O.[K+]
InChIInChI=1S/C43H30N6O16S2.K/c50-36-10-11-37(51)48(36)64-42(54)20-46-32-16-26-24-14-22(66(56,57)58)6-8-28(24)44-30(26)18-34(32)62-40(46)4-2-1-3-5-41-47(21-43(55)65-49-38(52)12-13-39(49)53)33-17-27-25-15-23(67(59,60)61)7-9-29(25)45-31(27)19-35(33)63-41;/h1-9,14-19,44-45H,10-13,20-21H2,(H-,56,57,58,59,60,61);/q;+1/p-1
InChIKeyUBGHEHRDPOSLBF-UHFFFAOYSA-M
XLogP0.33
TPSA302.83 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.96
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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 (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate?
The IUPAC name of potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate (CID 20714918) is potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate.
What is the SMILES notation for potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate?
The canonical SMILES for potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate is O=C(CN1/C(=C/C=C/C=C/c2oc3cc4[nH]c5ccc(S(=O)(=O)[O-])cc5c4cc3[n+]2CC(=O)ON2C(=O)CCC2=O)Oc2cc3[nH]c4ccc(S(=O)(=O)[O-])cc4c3cc21)ON1C(=O)CCC1=O.[K+].
What is the InChIKey of potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate?
The InChIKey is UBGHEHRDPOSLBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H30N6O16S2.K/c50-36-10-11-37(51)48(36)64-42(54)20-46-32-16-26-24-14-22(66(56,57)58)6-8-28(24)44-30(26)18-34(32)62-40(46)4-2-1-3-5-41-47(21-43(55)65-49-38(52)12-13-39(49)53)33-17-27-25-15-23(67(59,60)61)7-9-29(25)45-31(27)19-35(33)63-41;/h1-9,14-19,44-45H,10-13,20-21H2,(H-,56,57,58,59,60,61);/q;+1/p-1.
What are the key properties of potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate?
potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate has a molecular weight of 988.96 g/mol, XLogP of 0.33, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (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]-6-sulfonato-9H-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-9H-[1,3]oxazolo[5,4-b]carbazole-6-sulfonate is sourced from PubChem (CID 20714918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).