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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid

C57H59N6O16S2+ — CID 20610475

IUPAC3-[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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid
SMILESO=C(CCCCCN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc2n4CCCS(=O)(=O)O)Oc2cc3c(cc21)c1ccccc1n3CCCSOOO)ON1C(=O)CCC1=O
InChIInChI=1S/C57H58N6O16S2/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)/p+1
InChIKeyQTDRTPVWGXUTRN-UHFFFAOYSA-O
MW1148.26 g/mol
LogP9.32
Rot. Bonds27

About 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid

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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid (PubChem CID 20610475) has the molecular formula C57H59N6O16S2+ and a molecular weight of 1148.26 g/mol. Its IUPAC name is 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid.

Molecular Properties

Compound Name3-[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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid
PubChem CID20610475
Molecular FormulaC57H59N6O16S2+
Molecular Weight1148.26 g/mol
Exact Mass1147.34
IUPAC Name3-[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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid
SMILESO=C(CCCCCN1/C(=C/C=C/C=C/c2oc3cc4c(cc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc2n4CCCS(=O)(=O)O)Oc2cc3c(cc21)c1ccccc1n3CCCSOOO)ON1C(=O)CCC1=O
InChIInChI=1S/C57H58N6O16S2/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)/p+1
InChIKeyQTDRTPVWGXUTRN-UHFFFAOYSA-O
XLogP9.32
TPSA259.77 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.26
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid?
The IUPAC name of 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid (CID 20610475) is 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid.
What is the SMILES notation for 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid?
The canonical SMILES for 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid 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)c1ccccc1n3CCCSOOO)ON1C(=O)CCC1=O.
What is the InChIKey of 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid?
The InChIKey is QTDRTPVWGXUTRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H58N6O16S2/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)/p+1.
What are the key properties of 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid?
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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid has a molecular weight of 1148.26 g/mol, XLogP of 9.32, 27 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(trioxidanylsulfanyl)propyl]-[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-sulfonic acid is sourced from PubChem (CID 20610475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).