potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate

C84H111Cl2F3KN7O16 — CID 160652134

IUPACpotassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate
SMILESC=C1CCC(=C)C1CC(C)CCCCCC.CCOC(=O)CCCOc1cc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(OC)cc1N(C)C.COc1cc(N(C)C)c(OCCCC(=O)O)cc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.O.O=C1CCC(=O)N1OC(=O)C(F)(F)F.[Cl-].[Cl-].[K+].[OH-]
InChIInChI=1S/C32H40N3O5.C30H35N3O5.C16H28.C6H4F3NO4.2ClH.K.2H2O/c1-9-38-31(36)11-10-16-39-30-19-25(27(37-8)20-26(30)35(6)7)32-23-14-12-21(33(2)3)17-28(23)40-29-18-22(34(4)5)13-15-24(29)32;1-31(2)19-10-12-21-26(15-19)38-27-16-20(32(3)4)11-13-22(27)30(21)23-17-28(37-14-8-9-29(34)35)24(33(5)6)18-25(23)36-7;1-5-6-7-8-9-13(2)12-16-14(3)10-11-15(16)4;7-6(8,9)5(13)14-10-3(11)1-2-4(10)12;;;;;/h12-15,17-20H,9-11,16H2,1-8H3;10-13,15-18H,8-9,14H2,1-7H3;13,16H,3-12H2,1-2H3;1-2H2;2*1H;;2*1H2/q+1;;;;;;+1;;/p-2
InChIKeyJZJSKBOLHJADDS-UHFFFAOYSA-L
MW1641.84 g/mol
LogP5.39
Rot. Bonds27

About potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate

potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate (PubChem CID 160652134) has the molecular formula C84H111Cl2F3KN7O16 and a molecular weight of 1641.84 g/mol. Its IUPAC name is potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate.

Molecular Properties

Compound Namepotassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate
PubChem CID160652134
Molecular FormulaC84H111Cl2F3KN7O16
Molecular Weight1641.84 g/mol
Exact Mass1639.71
IUPAC Namepotassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate
SMILESC=C1CCC(=C)C1CC(C)CCCCCC.CCOC(=O)CCCOc1cc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(OC)cc1N(C)C.COc1cc(N(C)C)c(OCCCC(=O)O)cc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.O.O=C1CCC(=O)N1OC(=O)C(F)(F)F.[Cl-].[Cl-].[K+].[OH-]
InChIInChI=1S/C32H40N3O5.C30H35N3O5.C16H28.C6H4F3NO4.2ClH.K.2H2O/c1-9-38-31(36)11-10-16-39-30-19-25(27(37-8)20-26(30)35(6)7)32-23-14-12-21(33(2)3)17-28(23)40-29-18-22(34(4)5)13-15-24(29)32;1-31(2)19-10-12-21-26(15-19)38-27-16-20(32(3)4)11-13-22(27)30(21)23-17-28(37-14-8-9-29(34)35)24(33(5)6)18-25(23)36-7;1-5-6-7-8-9-13(2)12-16-14(3)10-11-15(16)4;7-6(8,9)5(13)14-10-3(11)1-2-4(10)12;;;;;/h12-15,17-20H,9-11,16H2,1-8H3;10-13,15-18H,8-9,14H2,1-7H3;13,16H,3-12H2,1-2H3;1-2H2;2*1H;;2*1H2/q+1;;;;;;+1;;/p-2
InChIKeyJZJSKBOLHJADDS-UHFFFAOYSA-L
XLogP5.39
TPSA270.96 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.84
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate with MolForge

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Related Compounds

potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxocyclopentyl) 2,2,2-trifluoroacetate;trichloride;hydroxide;hydrate
CID 157376479
3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride
CID 160513208
3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;3-[2-[2-[2-[2-[2-[2-[2-[7-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]-4-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;chloride;hydrochloride
CID 160913703
potassium;4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-5-hydroxy-2-methoxyanilino]butanoate;[6-(dimethylamino)-9-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-ethylamino]-2-hydroxy-5-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-hydroxy-5-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;4-(N-ethyl-5-hydroxy-2-methoxyanilino)butanoic acid;N-ethyl-2-methoxy-5-methylaniline;methane;methyl 4-(N-ethyl-5-hydroxy-2-methoxyanilino)butanoate;methyl 4-(N-ethyl-2-methoxy-5-methylanilino)butanoate;methyl 4-iodobutanoate;dichloride;hydroxide;hydrochloride
CID 162184928
[9-[4-[[7-[2-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-ethylamino]-2,5-dimethoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 160513209
[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 59831267
4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate
CID 59839462
[9-[4-[3-carboxypropyl(ethyl)amino]-5-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[9-chloro-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[5-(dimethylamino)-4-[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutyl]-ethylamino]-2-methoxyphenyl]xanthen-3-id-3-yl]-methyl-methylideneazanium;[6-(dimethylamino)-9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;N-[2-(dimethylamino)-5-methoxyphenyl]acetamide;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;2-N-ethyl-4-methoxy-1-N,1-N-dimethylbenzene-1,2-diamine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methoxyaniline;4-methoxy-N,N-dimethylaniline;4-methoxy-N,N-dimethyl-2-nitrosoaniline;methyl 4-[2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate;methyl 4-iodobutanoate;trichloride;hydrochloride
CID 159846808
[9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 75628519
[9-[4-[[4-[[6-(acetyloxymethoxy)-5-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-ethylamino]-2-methoxy-5-methylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 118288647
[9-[5-(dimethylamino)-4-[ethyl-(4-methoxy-4-oxobutyl)amino]-2-methoxyphenyl]-6-methylperoxyxanthen-3-ylidene]-dimethylazanium;ethane;methanamine
CID 143702494
tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide
CID 158541941

Frequently Asked Questions

What is the IUPAC name of potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate?
The IUPAC name of potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate (CID 160652134) is potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate.
What is the SMILES notation for potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate?
The canonical SMILES for potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate is C=C1CCC(=C)C1CC(C)CCCCCC.CCOC(=O)CCCOc1cc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(OC)cc1N(C)C.COc1cc(N(C)C)c(OCCCC(=O)O)cc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.O.O=C1CCC(=O)N1OC(=O)C(F)(F)F.[Cl-].[Cl-].[K+].[OH-].
What is the InChIKey of potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate?
The InChIKey is JZJSKBOLHJADDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H40N3O5.C30H35N3O5.C16H28.C6H4F3NO4.2ClH.K.2H2O/c1-9-38-31(36)11-10-16-39-30-19-25(27(37-8)20-26(30)35(6)7)32-23-14-12-21(33(2)3)17-28(23)40-29-18-22(34(4)5)13-15-24(29)32;1-31(2)19-10-12-21-26(15-19)38-27-16-20(32(3)4)11-13-22(27)30(21)23-17-28(37-14-8-9-29(34)35)24(33(5)6)18-25(23)36-7;1-5-6-7-8-9-13(2)12-16-14(3)10-11-15(16)4;7-6(8,9)5(13)14-10-3(11)1-2-4(10)12;;;;;/h12-15,17-20H,9-11,16H2,1-8H3;10-13,15-18H,8-9,14H2,1-7H3;13,16H,3-12H2,1-2H3;1-2H2;2*1H;;2*1H2/q+1;;;;;;+1;;/p-2.
What are the key properties of potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate?
potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate has a molecular weight of 1641.84 g/mol, XLogP of 5.39, 27 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;[9-[5-(3-carboxypropoxy)-4-(dimethylamino)-2-methoxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;[6-(dimethylamino)-9-[4-(dimethylamino)-5-(4-ethoxy-4-oxobutoxy)-2-methoxyphenyl]xanthen-3-ylidene]-dimethylazanium;1,3-dimethylidene-2-(2-methyloctyl)cyclopentane;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;dichloride;hydroxide;hydrate is sourced from PubChem (CID 160652134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).