potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate

C45H60KN3O12S4 — CID 59399992

IUPACpotassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate
SMILESCN(CCCC(=O)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1\C=C(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(SOO[O-])cc4C3(C)C)CCC1)N2CCCSOOO.[K+]
InChIInChI=1S/C45H61N3O12S4.K/c1-43(2,3)42(49)15-10-24-46(8)64(55,56)35-19-21-39-37(31-35)45(6,7)41(47(39)25-11-27-61-59-57-50)23-17-33-14-9-13-32(29-33)16-22-40-44(4,5)36-30-34(62-60-58-51)18-20-38(36)48(40)26-12-28-63(52,53)54;/h16-23,29-31H,9-15,24-28H2,1-8H3,(H2-,50,51,52,53,54);/q;+1/p-1
InChIKeyRPMLYUSDOUSQPB-UHFFFAOYSA-M
MW1002.35 g/mol
LogP4.98
Rot. Bonds22

About potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate

potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 59399992) has the molecular formula C45H60KN3O12S4 and a molecular weight of 1002.35 g/mol. Its IUPAC name is potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate
PubChem CID59399992
Molecular FormulaC45H60KN3O12S4
Molecular Weight1002.35 g/mol
Exact Mass1001.27
IUPAC Namepotassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate
SMILESCN(CCCC(=O)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1\C=C(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(SOO[O-])cc4C3(C)C)CCC1)N2CCCSOOO.[K+]
InChIInChI=1S/C45H61N3O12S4.K/c1-43(2,3)42(49)15-10-24-46(8)64(55,56)35-19-21-39-37(31-35)45(6,7)41(47(39)25-11-27-61-59-57-50)23-17-33-14-9-13-32(29-33)16-22-40-44(4,5)36-30-34(62-60-58-51)18-20-38(36)48(40)26-12-28-63(52,53)54;/h16-23,29-31H,9-15,24-28H2,1-8H3,(H2-,50,51,52,53,54);/q;+1/p-1
InChIKeyRPMLYUSDOUSQPB-UHFFFAOYSA-M
XLogP4.98
TPSA198.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate with MolForge

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Related Compounds

3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
CID 59399941
4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid
CID 59399975
3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
CID 59399953
tripotassium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 59973264
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 23528096
trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate
CID 59623605
dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 59109255
(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate
CID 59623584
4-[[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5,5-bis(2-sulfoethylcarbamoyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid
CID 86287853
(2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate
CID 59399974
2-[2-[3-[2-[3,3-dimethyl-5-[methyl-[4-oxo-4-(2-sulfoethylamino)butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-ethoxycarbonyl-5-(2-sulfoethylcarbamoyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 161213376
3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid
CID 72577014

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate (CID 59399992) is potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate is CN(CCCC(=O)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1\C=C(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(SOO[O-])cc4C3(C)C)CCC1)N2CCCSOOO.[K+].
What is the InChIKey of potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is RPMLYUSDOUSQPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H61N3O12S4.K/c1-43(2,3)42(49)15-10-24-46(8)64(55,56)35-19-21-39-37(31-35)45(6,7)41(47(39)25-11-27-61-59-57-50)23-17-33-14-9-13-32(29-33)16-22-40-44(4,5)36-30-34(62-60-58-51)18-20-38(36)48(40)26-12-28-63(52,53)54;/h16-23,29-31H,9-15,24-28H2,1-8H3,(H2-,50,51,52,53,54);/q;+1/p-1.
What are the key properties of potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate?
potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1002.35 g/mol, XLogP of 4.98, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59399992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).