tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate

C65H73K3N8O22S4 — CID 20610617

IUPACtripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate
SMILESCn1c2ccc(N(CCCSOO[O-])CCCSOO[O-])cc2c2cc3c(cc21)O/C(=C\C=C\C=C\c1oc2cc4c(cc2[n+]1CCCCCC(=O)ON1C(=O)CCC1=O)c1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc1n4C)N3CCCCCC(=O)ON1C(=O)CCC1=O.[K+].[K+].[K+]
InChIInChI=1S/C65H76N8O22S4.3K/c1-66-50-22-20-44(68(28-12-34-96-94-92-80)29-13-35-97-95-93-81)38-46(50)48-40-54-56(42-52(48)66)88-62(70(54)32-10-4-8-18-64(78)90-72-58(74)24-25-59(72)75)16-6-3-7-17-63-71(33-11-5-9-19-65(79)91-73-60(76)26-27-61(73)77)55-41-49-47-39-45(21-23-51(47)67(2)53(49)43-57(55)89-63)69(30-14-36-98(82,83)84)31-15-37-99(85,86)87;;;/h3,6-7,16-17,20-23,38-43H,4-5,8-15,18-19,24-37H2,1-2H3,(H3-,80,81,82,83,84,85,86,87);;;/q;3*+1/p-3
InChIKeyDGJOFPZMBUOHQG-UHFFFAOYSA-K
MW1563.89 g/mol
LogP-2.33
Rot. Bonds39

About tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate

tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate (PubChem CID 20610617) has the molecular formula C65H73K3N8O22S4 and a molecular weight of 1563.89 g/mol. Its IUPAC name is tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate.

Molecular Properties

Compound Nametripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate
PubChem CID20610617
Molecular FormulaC65H73K3N8O22S4
Molecular Weight1563.89 g/mol
Exact Mass1562.26
IUPAC Nametripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate
SMILESCn1c2ccc(N(CCCSOO[O-])CCCSOO[O-])cc2c2cc3c(cc21)O/C(=C\C=C\C=C\c1oc2cc4c(cc2[n+]1CCCCCC(=O)ON1C(=O)CCC1=O)c1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc1n4C)N3CCCCCC(=O)ON1C(=O)CCC1=O.[K+].[K+].[K+]
InChIInChI=1S/C65H76N8O22S4.3K/c1-66-50-22-20-44(68(28-12-34-96-94-92-80)29-13-35-97-95-93-81)38-46(50)48-40-54-56(42-52(48)66)88-62(70(54)32-10-4-8-18-64(78)90-72-58(74)24-25-59(72)75)16-6-3-7-17-63-71(33-11-5-9-19-65(79)91-73-60(76)26-27-61(73)77)55-41-49-47-39-45(21-23-51(47)67(2)53(49)43-57(55)89-63)69(30-14-36-98(82,83)84)31-15-37-99(85,86)87;;;/h3,6-7,16-17,20-23,38-43H,4-5,8-15,18-19,24-37H2,1-2H3,(H3-,80,81,82,83,84,85,86,87);;;/q;3*+1/p-3
InChIKeyDGJOFPZMBUOHQG-UHFFFAOYSA-K
XLogP-2.33
TPSA370.63 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds39
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001563.89
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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 tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate?
The IUPAC name of tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate (CID 20610617) is tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate.
What is the SMILES notation for tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate?
The canonical SMILES for tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate is Cn1c2ccc(N(CCCSOO[O-])CCCSOO[O-])cc2c2cc3c(cc21)O/C(=C\C=C\C=C\c1oc2cc4c(cc2[n+]1CCCCCC(=O)ON1C(=O)CCC1=O)c1cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc1n4C)N3CCCCCC(=O)ON1C(=O)CCC1=O.[K+].[K+].[K+].
What is the InChIKey of tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate?
The InChIKey is DGJOFPZMBUOHQG-UHFFFAOYSA-K. The full InChI is InChI=1S/C65H76N8O22S4.3K/c1-66-50-22-20-44(68(28-12-34-96-94-92-80)29-13-35-97-95-93-81)38-46(50)48-40-54-56(42-52(48)66)88-62(70(54)32-10-4-8-18-64(78)90-72-58(74)24-25-59(72)75)16-6-3-7-17-63-71(33-11-5-9-19-65(79)91-73-60(76)26-27-61(73)77)55-41-49-47-39-45(21-23-51(47)67(2)53(49)43-57(55)89-63)69(30-14-36-98(82,83)84)31-15-37-99(85,86)87;;;/h3,6-7,16-17,20-23,38-43H,4-5,8-15,18-19,24-37H2,1-2H3,(H3-,80,81,82,83,84,85,86,87);;;/q;3*+1/p-3.
What are the key properties of tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate?
tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate has a molecular weight of 1563.89 g/mol, XLogP of -2.33, 39 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;3-[[2-[(1E,3E,5Z)-5-[6-[bis(3-oxidoperoxysulfanylpropyl)amino]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-2-ylidene]penta-1,3-dienyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-ium-6-yl]-(3-sulfonatopropyl)amino]propane-1-sulfonate is sourced from PubChem (CID 20610617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).