potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate

C57H57KN6O16S2 — CID 20610474

IUPACpotassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate
SMILESO=C(CCCCCN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc2n4CCCS(=O)(=O)[O-])Oc2cc3c(cc21)c1ccccc1n3CCCSOO[O-])ON1C(=O)CCC1=O.[K+]
InChIInChI=1S/C57H58N6O16S2.K/c64-50-24-25-51(65)62(50)76-56(68)22-6-2-12-28-60-46-34-40-38-16-8-10-18-42(38)58(30-14-32-80-79-78-70)44(40)36-48(46)74-54(60)20-4-1-5-21-55-61(29-13-3-7-23-57(69)77-63-52(66)26-27-53(63)67)47-35-41-39-17-9-11-19-43(39)59(31-15-33-81(71,72)73)45(41)37-49(47)75-55;/h1,4-5,8-11,16-21,34-37H,2-3,6-7,12-15,22-33H2,(H-,70,71,72,73);/q;+1/p-1
InChIKeyGQTUKDAIKQPQNI-UHFFFAOYSA-M
MW1185.34 g/mol
LogP4.78
Rot. Bonds27

About potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate

potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate (PubChem CID 20610474) has the molecular formula C57H57KN6O16S2 and a molecular weight of 1185.34 g/mol. Its IUPAC name is potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate
PubChem CID20610474
Molecular FormulaC57H57KN6O16S2
Molecular Weight1185.34 g/mol
Exact Mass1184.29
IUPAC Namepotassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate
SMILESO=C(CCCCCN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc2n4CCCS(=O)(=O)[O-])Oc2cc3c(cc21)c1ccccc1n3CCCSOO[O-])ON1C(=O)CCC1=O.[K+]
InChIInChI=1S/C57H58N6O16S2.K/c64-50-24-25-51(65)62(50)76-56(68)22-6-2-12-28-60-46-34-40-38-16-8-10-18-42(38)58(30-14-32-80-79-78-70)44(40)36-48(46)74-54(60)20-4-1-5-21-55-61(29-13-3-7-23-57(69)77-63-52(66)26-27-53(63)67)47-35-41-39-17-9-11-19-43(39)59(31-15-33-81(71,72)73)45(41)37-49(47)75-55;/h1,4-5,8-11,16-21,34-37H,2-3,6-7,12-15,22-33H2,(H-,70,71,72,73);/q;+1/p-1
InChIKeyGQTUKDAIKQPQNI-UHFFFAOYSA-M
XLogP4.78
TPSA265.43 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate?
The IUPAC name of potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate (CID 20610474) is potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate?
The canonical SMILES for potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate is O=C(CCCCCN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc2n4CCCS(=O)(=O)[O-])Oc2cc3c(cc21)c1ccccc1n3CCCSOO[O-])ON1C(=O)CCC1=O.[K+].
What is the InChIKey of potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate?
The InChIKey is GQTUKDAIKQPQNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C57H58N6O16S2.K/c64-50-24-25-51(65)62(50)76-56(68)22-6-2-12-28-60-46-34-40-38-16-8-10-18-42(38)58(30-14-32-80-79-78-70)44(40)36-48(46)74-54(60)20-4-1-5-21-55-61(29-13-3-7-23-57(69)77-63-52(66)26-27-53(63)67)47-35-41-39-17-9-11-19-43(39)59(31-15-33-81(71,72)73)45(41)37-49(47)75-55;/h1,4-5,8-11,16-21,34-37H,2-3,6-7,12-15,22-33H2,(H-,70,71,72,73);/q;+1/p-1.
What are the key properties of potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate?
potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate has a molecular weight of 1185.34 g/mol, XLogP of 4.78, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[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]-9-(3-oxidoperoxysulfanylpropyl)-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-9-yl]propane-1-sulfonate is sourced from PubChem (CID 20610474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).