potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate

C60H39Cl4F6KN6O28PS6-7 — CID 158871566

IUPACpotassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate
SMILESCN(C)C(Oc1c(Cl)cc(S(=O)(=O)[O-])cc1Cl)=[N+](C)C.F[P-](F)(F)(F)(F)F.[H]/N=c1\ccc2c(-c3ccc(C(=O)Oc4c(Cl)cc(S(=O)(=O)[O-])cc4Cl)cc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[H]/N=c1\ccc2c(-c3ccc(C(C)=O)cc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C27H16Cl2N2O14S3.C22H16N2O10S2.C11H14Cl2N2O4S.F6P.K/c28-16-8-11(46(35,36)37)9-17(29)23(16)45-27(34)10-1-2-12(15(7-10)26(32)33)20-13-3-5-18(30)24(47(38,39)40)21(13)44-22-14(20)4-6-19(31)25(22)48(41,42)43;1-9(25)10-2-3-11(14(8-10)22(26)27)17-12-4-6-15(23)20(35(28,29)30)18(12)34-19-13(17)5-7-16(24)21(19)36(31,32)33;1-14(2)11(15(3)4)19-10-8(12)5-7(6-9(10)13)20(16,17)18;1-7(2,3,4,5)6;/h1-9,30H,31H2,(H,32,33)(H,35,36,37)(H,38,39,40)(H,41,42,43);2-8,23H,24H2,1H3,(H,26,27)(H,28,29,30)(H,31,32,33);5-6H,1-4H3;;/q;;;-1;+1/p-7/b30-18+;23-15+;;;
InChIKeyGCRCEADVCPWIFP-MGQWUTCVSA-G
MW1810.26 g/mol
LogP4.36
Rot. Bonds14

About potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate

potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate (PubChem CID 158871566) has the molecular formula C60H39Cl4F6KN6O28PS6-7 and a molecular weight of 1810.26 g/mol. Its IUPAC name is potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate.

Molecular Properties

Compound Namepotassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate
PubChem CID158871566
Molecular FormulaC60H39Cl4F6KN6O28PS6-7
Molecular Weight1810.26 g/mol
Exact Mass1806.82
IUPAC Namepotassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate
SMILESCN(C)C(Oc1c(Cl)cc(S(=O)(=O)[O-])cc1Cl)=[N+](C)C.F[P-](F)(F)(F)(F)F.[H]/N=c1\ccc2c(-c3ccc(C(=O)Oc4c(Cl)cc(S(=O)(=O)[O-])cc4Cl)cc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[H]/N=c1\ccc2c(-c3ccc(C(C)=O)cc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C27H16Cl2N2O14S3.C22H16N2O10S2.C11H14Cl2N2O4S.F6P.K/c28-16-8-11(46(35,36)37)9-17(29)23(16)45-27(34)10-1-2-12(15(7-10)26(32)33)20-13-3-5-18(30)24(47(38,39)40)21(13)44-22-14(20)4-6-19(31)25(22)48(41,42)43;1-9(25)10-2-3-11(14(8-10)22(26)27)17-12-4-6-15(23)20(35(28,29)30)18(12)34-19-13(17)5-7-16(24)21(19)36(31,32)33;1-14(2)11(15(3)4)19-10-8(12)5-7(6-9(10)13)20(16,17)18;1-7(2,3,4,5)6;/h1-9,30H,31H2,(H,32,33)(H,35,36,37)(H,38,39,40)(H,41,42,43);2-8,23H,24H2,1H3,(H,26,27)(H,28,29,30)(H,31,32,33);5-6H,1-4H3;;/q;;;-1;+1/p-7/b30-18+;23-15+;;;
InChIKeyGCRCEADVCPWIFP-MGQWUTCVSA-G
XLogP4.36
TPSA608.33 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001810.26
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate with MolForge

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Related Compounds

dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate
CID 155920638
3-amino-6-azaniumylidene-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-5-sulfoxanthene-4-sulfonate;bis(N,N-diethylethanamine)
CID 146673049
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfonatoxanthen-9-yl]benzoate
CID 59435251
3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
CID 178093750
2-[3-amino-5-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-imino-4-sulfonatoxanthen-9-yl]benzoate
CID 59435205
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane
CID 161044508

Frequently Asked Questions

What is the IUPAC name of potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate?
The IUPAC name of potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate (CID 158871566) is potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate.
What is the SMILES notation for potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate?
The canonical SMILES for potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate is CN(C)C(Oc1c(Cl)cc(S(=O)(=O)[O-])cc1Cl)=[N+](C)C.F[P-](F)(F)(F)(F)F.[H]/N=c1\ccc2c(-c3ccc(C(=O)Oc4c(Cl)cc(S(=O)(=O)[O-])cc4Cl)cc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[H]/N=c1\ccc2c(-c3ccc(C(C)=O)cc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate?
The InChIKey is GCRCEADVCPWIFP-MGQWUTCVSA-G. The full InChI is InChI=1S/C27H16Cl2N2O14S3.C22H16N2O10S2.C11H14Cl2N2O4S.F6P.K/c28-16-8-11(46(35,36)37)9-17(29)23(16)45-27(34)10-1-2-12(15(7-10)26(32)33)20-13-3-5-18(30)24(47(38,39)40)21(13)44-22-14(20)4-6-19(31)25(22)48(41,42)43;1-9(25)10-2-3-11(14(8-10)22(26)27)17-12-4-6-15(23)20(35(28,29)30)18(12)34-19-13(17)5-7-16(24)21(19)36(31,32)33;1-14(2)11(15(3)4)19-10-8(12)5-7(6-9(10)13)20(16,17)18;1-7(2,3,4,5)6;/h1-9,30H,31H2,(H,32,33)(H,35,36,37)(H,38,39,40)(H,41,42,43);2-8,23H,24H2,1H3,(H,26,27)(H,28,29,30)(H,31,32,33);5-6H,1-4H3;;/q;;;-1;+1/p-7/b30-18+;23-15+;;;.
What are the key properties of potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate?
potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate has a molecular weight of 1810.26 g/mol, XLogP of 4.36, 14 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate is sourced from PubChem (CID 158871566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).