dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate

C57H73K2N6O10S2+ — CID 59060437

IUPACdipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate
SMILESCCN1C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCC(=O)OCCCCCCN=C=NCCCN3CCOCC3)c3ccc4cc(SOO[O-])ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21.[K+].[K+]
InChIInChI=1S/C57H74N6O10S2.2K/c1-6-62-48-27-22-43-40-45(75(67,68)69)24-26-47(43)54(48)56(2,3)50(62)17-14-18-51-57(4,5)55-46-25-23-44(74-73-72-66)39-42(46)21-28-49(55)63(51)33-12-9-10-19-52(64)60-31-15-20-53(65)71-36-13-8-7-11-29-58-41-59-30-16-32-61-34-37-70-38-35-61;;/h14,17-18,21-28,39-40H,6-13,15-16,19-20,29-38H2,1-5H3,(H2-,60,64,66,67,68,69);;/q;2*+1/p-1
InChIKeySWNJNRYYYPKDAG-UHFFFAOYSA-M
MW1144.57 g/mol
LogP3.23
Rot. Bonds28

About dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate

dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate (PubChem CID 59060437) has the molecular formula C57H73K2N6O10S2+ and a molecular weight of 1144.57 g/mol. Its IUPAC name is dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate.

Molecular Properties

Compound Namedipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate
PubChem CID59060437
Molecular FormulaC57H73K2N6O10S2+
Molecular Weight1144.57 g/mol
Exact Mass1143.41
IUPAC Namedipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate
SMILESCCN1C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCC(=O)OCCCCCCN=C=NCCCN3CCOCC3)c3ccc4cc(SOO[O-])ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21.[K+].[K+]
InChIInChI=1S/C57H74N6O10S2.2K/c1-6-62-48-27-22-43-40-45(75(67,68)69)24-26-47(43)54(48)56(2,3)50(62)17-14-18-51-57(4,5)55-46-25-23-44(74-73-72-66)39-42(46)21-28-49(55)63(51)33-12-9-10-19-52(64)60-31-15-20-53(65)71-36-13-8-7-11-29-58-41-59-30-16-32-61-34-37-70-38-35-61;;/h14,17-18,21-28,39-40H,6-13,15-16,19-20,29-38H2,1-5H3,(H2-,60,64,66,67,68,69);;/q;2*+1/p-1
InChIKeySWNJNRYYYPKDAG-UHFFFAOYSA-M
XLogP3.23
TPSA197.56 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate with MolForge

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Related Compounds

(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 59060436
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-[(E)-3-[3-(7,7-dimethyloctyl)-1,1-dimethyl-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1,7-trimethylbenzo[e]indole
CID 58800173
(2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 170900512
3-(2,3-diaminopropanoylamino)propyl-[3-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]propyl]-dimethylazanium;2,2,2-trifluoroacetate
CID 157479358
disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 160977977
3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
CID 164577148
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367
3-(6-ethoxy-6-oxohexyl)-2-[3-[3-(6-ethoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 123680519
6-[2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-prop-2-ynylhexanamide chloride
CID 165429183
4-[2-[3-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-yl]butane-1-sulfonate
CID 59086682
3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
CID 164577146

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate?
The IUPAC name of dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate (CID 59060437) is dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate.
What is the SMILES notation for dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate?
The canonical SMILES for dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate is CCN1C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCC(=O)OCCCCCCN=C=NCCCN3CCOCC3)c3ccc4cc(SOO[O-])ccc4c3C2(C)C)C(C)(C)c2c1ccc1cc(S(=O)(=O)[O-])ccc21.[K+].[K+].
What is the InChIKey of dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate?
The InChIKey is SWNJNRYYYPKDAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C57H74N6O10S2.2K/c1-6-62-48-27-22-43-40-45(75(67,68)69)24-26-47(43)54(48)56(2,3)50(62)17-14-18-51-57(4,5)55-46-25-23-44(74-73-72-66)39-42(46)21-28-49(55)63(51)33-12-9-10-19-52(64)60-31-15-20-53(65)71-36-13-8-7-11-29-58-41-59-30-16-32-61-34-37-70-38-35-61;;/h14,17-18,21-28,39-40H,6-13,15-16,19-20,29-38H2,1-5H3,(H2-,60,64,66,67,68,69);;/q;2*+1/p-1.
What are the key properties of dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate?
dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate has a molecular weight of 1144.57 g/mol, XLogP of 3.23, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[(E)-3-[1,1-dimethyl-3-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-7-oxidoperoxysulfanylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-7-sulfonate is sourced from PubChem (CID 59060437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).