tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)

C186H212K4Li4N8Na8O64S20+4 — CID 161192118

IUPACtetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C(C)(C)C)cccc4C(C)(C)C)cc-3oc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C(C)(C)C)cccc4C(C)(C)C)cc-3oc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C(C)(C)C)cccc4C(C)(C)C)cc-3oc2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1[c-]c(C)c(N(C)c2[c-]cc3c(-c4ccccc4S(=O)(=O)O)c4cc(S(=O)(=O)[O-])/c(=[N+](\C)c5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc-4oc3c2)c(C)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[K+].[K+].[K+].[K+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C47H53N2O7S2.C39H37N2O10S3.6CH4O3S.4K.4Li.8Na.5O3S/c3*1-44(2,3)32-18-15-19-33(45(4,5)6)42(32)48-28-23-24-29-37(25-28)56-38-27-36(49-43-34(46(7,8)9)20-16-21-35(43)47(10,11)12)40(58(53,54)55)26-31(38)41(29)30-17-13-14-22-39(30)57(50,51)52;1-21-15-22(2)37(23(3)16-21)40(7)27-13-14-28-32(18-27)51-33-20-31(41(8)38-24(4)17-25(5)39(26(38)6)54(48,49)50)35(53(45,46)47)19-30(33)36(28)29-11-9-10-12-34(29)52(42,43)44;6*1-5(2,3)4;;;;;;;;;;;;;;;;;5*1-4(2)3/h3*13-22,24-27,48H,1-12H3,(H,50,51,52)(H,53,54,55);9-12,14-15,17-20H,1-8H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);6*1H3,(H,2,3,4);;;;;;;;;;;;;;;;;;;;;/q4*-1;;;;;;;16*+1;;;;;/p-8/b3*49-36+;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyXTVFEDKVPOARJM-ZOJGMSOFSA-F
MW4593.15 g/mol
LogP-23.57
Rot. Bonds25

About tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)

tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide) (PubChem CID 161192118) has the molecular formula C186H212K4Li4N8Na8O64S20+4 and a molecular weight of 4593.15 g/mol. Its IUPAC name is tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide).

Molecular Properties

Compound Nametetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)
PubChem CID161192118
Molecular FormulaC186H212K4Li4N8Na8O64S20+4
Molecular Weight4593.15 g/mol
Exact Mass4588.63
IUPAC Nametetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C(C)(C)C)cccc4C(C)(C)C)cc-3oc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C(C)(C)C)cccc4C(C)(C)C)cc-3oc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C(C)(C)C)cccc4C(C)(C)C)cc-3oc2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1[c-]c(C)c(N(C)c2[c-]cc3c(-c4ccccc4S(=O)(=O)O)c4cc(S(=O)(=O)[O-])/c(=[N+](\C)c5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc-4oc3c2)c(C)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[K+].[K+].[K+].[K+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C47H53N2O7S2.C39H37N2O10S3.6CH4O3S.4K.4Li.8Na.5O3S/c3*1-44(2,3)32-18-15-19-33(45(4,5)6)42(32)48-28-23-24-29-37(25-28)56-38-27-36(49-43-34(46(7,8)9)20-16-21-35(43)47(10,11)12)40(58(53,54)55)26-31(38)41(29)30-17-13-14-22-39(30)57(50,51)52;1-21-15-22(2)37(23(3)16-21)40(7)27-13-14-28-32(18-27)51-33-20-31(41(8)38-24(4)17-25(5)39(26(38)6)54(48,49)50)35(53(45,46)47)19-30(33)36(28)29-11-9-10-12-34(29)52(42,43)44;6*1-5(2,3)4;;;;;;;;;;;;;;;;;5*1-4(2)3/h3*13-22,24-27,48H,1-12H3,(H,50,51,52)(H,53,54,55);9-12,14-15,17-20H,1-8H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);6*1H3,(H,2,3,4);;;;;;;;;;;;;;;;;;;;;/q4*-1;;;;;;;16*+1;;;;;/p-8/b3*49-36+;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyXTVFEDKVPOARJM-ZOJGMSOFSA-F
XLogP-23.57
TPSA1239.54 Ų
H-Bond Donors10
H-Bond Acceptors64
Rotatable Bonds25
Heavy Atoms294
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004593.15
LogP ≤ 5-23.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1064

Analyze tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide) with MolForge

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Related Compounds

nonasodium;9-[2-(1-adamantylsulfamoyl)phenyl]-6-(2,4,6-trimethyl-3-sulfonatoanilino)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;9-[2-[di(propan-2-yl)sulfamoyl]phenyl]-6-(2,4,6-trimethyl-3-sulfonatoanilino)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate;tris(sulfur trioxide);9-[2-(2,4,4-trimethylpentan-2-ylsulfamoyl)phenyl]-6-(2,4,6-trimethyl-3-sulfonatoanilino)-3-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene-7H-xanthen-7-ide-2-sulfonate
CID 160964697
hexalithium;5-[[3-[[6-[3-[(3,5-dicarboxylatophenyl)sulfonylamino]-2,4,6-trimethylphenyl]azaniumylidene-7-sulfonato-9-(2-sulfonatophenyl)-2H-xanthen-2-id-3-yl]amino]-2,4,6-trimethylphenyl]sulfamoyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 154592104
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
2-[6-[3-(hexanoylamino)-2,4,6-trimethylanilino]-3-[3-(hexanoylamino)-2,4,6-trimethylphenyl]azaniumylidene-2-sulfoxanthen-9-yl]benzenesulfonate
CID 140891451
(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
CID 165341966
disodium;1-deuteriopropan-2-one;phenyl carbonochloridate;sulfur trioxide;2,4,6-trimethyl-3-(phenoxycarbonylamino)-5-[9-(2-sulfonatophenyl)-6-[[2,4,6-trimethyl-3-(phenoxycarbonylamino)benzene-5-id-1-yl]amino]xanthen-3-ylidene]azaniumylbenzenesulfonate
CID 159255364
2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
CID 140761001
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
9-(2-sulfophenyl)-3-[2,4,6-trimethyl-3-(2-methylpentanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpentanoylamino)phenyl]iminoxanthene-2,7-disulfonic acid
CID 135280338
2-hydroxy-3-[[3-[[6-[3-[(2-hydroxyphenyl)sulfonylamino]-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 154595219

Frequently Asked Questions

What is the IUPAC name of tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)?
The IUPAC name of tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide) (CID 161192118) is tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide).
What is the SMILES notation for tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)?
The canonical SMILES for tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide) is CC(C)(C)c1cccc(C(C)(C)C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C(C)(C)C)cccc4C(C)(C)C)cc-3oc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C(C)(C)C)cccc4C(C)(C)C)cc-3oc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1Nc1[c-]cc2c(-c3ccccc3S(=O)(=O)O)c3cc(S(=O)(=O)[O-])/c(=[NH+]/c4c(C(C)(C)C)cccc4C(C)(C)C)cc-3oc2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].Cc1[c-]c(C)c(N(C)c2[c-]cc3c(-c4ccccc4S(=O)(=O)O)c4cc(S(=O)(=O)[O-])/c(=[N+](\C)c5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc-4oc3c2)c(C)c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[K+].[K+].[K+].[K+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)?
The InChIKey is XTVFEDKVPOARJM-ZOJGMSOFSA-F. The full InChI is InChI=1S/3C47H53N2O7S2.C39H37N2O10S3.6CH4O3S.4K.4Li.8Na.5O3S/c3*1-44(2,3)32-18-15-19-33(45(4,5)6)42(32)48-28-23-24-29-37(25-28)56-38-27-36(49-43-34(46(7,8)9)20-16-21-35(43)47(10,11)12)40(58(53,54)55)26-31(38)41(29)30-17-13-14-22-39(30)57(50,51)52;1-21-15-22(2)37(23(3)16-21)40(7)27-13-14-28-32(18-27)51-33-20-31(41(8)38-24(4)17-25(5)39(26(38)6)54(48,49)50)35(53(45,46)47)19-30(33)36(28)29-11-9-10-12-34(29)52(42,43)44;6*1-5(2,3)4;;;;;;;;;;;;;;;;;5*1-4(2)3/h3*13-22,24-27,48H,1-12H3,(H,50,51,52)(H,53,54,55);9-12,14-15,17-20H,1-8H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);6*1H3,(H,2,3,4);;;;;;;;;;;;;;;;;;;;;/q4*-1;;;;;;;16*+1;;;;;/p-8/b3*49-36+;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide)?
tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide) has a molecular weight of 4593.15 g/mol, XLogP of -23.57, 25 rotatable bonds, 10 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for tetralithium;tetrapotassium;octasodium;tris(6-(2,6-ditert-butylanilino)-3-(2,6-ditert-butylphenyl)azaniumylidene-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate);methanesulfonate;6-[methyl-(2,4,6-trimethylbenzene-5-id-1-yl)amino]-3-[methyl-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidene]-9-(2-sulfophenyl)-7H-xanthen-7-ide-2-sulfonate;pentakis(sulfur trioxide) is sourced from PubChem (CID 161192118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).