decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate

C231H245N12Na10O59S21-3 — CID 160685712

IUPACdecasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate
SMILESCC(C)c1cccc(C(C)C)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(C(C)C)cccc3C(C)C)cc2)cc1.CS(=O)(=O)[O-].Cc1cc(C)c(N(C)c2ccc(C(=C3C=CC(=[N+](C)c4c(C)cc(C)c(CC(=O)c5[c-]cccc5)c4C)C=C3)c3ccccc3S(=O)(=O)[O-])cc2)c(C)c1CC(=O)c1ccccc1S(=O)(=O)[O-].Cc1cc(C)c(N(CCS(=O)(=O)[O-])S(=O)[O-])c(C)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(C)cc(C)c(S(=O)(=O)NCCS(=O)(=O)[O-])c3C)cc2)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CC[N+](=C1C=CC(=C(c2ccc(N(CCCS(=O)(=O)[O-])c3c(C)cc(C)c(S(N)(=O)=O)c3C)cc2)c2ccccc2S(=O)(=O)[O-])C=C1)c1c(C)cc(C)c(NS(=O)[O-])c1C.[CH2-]CC[N+](=C1C=CC(=C(c2ccc(N(CCCS(=O)(=O)[O-])c3c(C)cc(C)c(S(N)(=O)=O)c3C)cc2)c2ccccc2S(=O)(=O)[O-])C=C1)c1c(C)cc(C)c(NS(=O)[O-])c1C.[CH3-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C55H52N2O8S2.C45H50O3S.2C43H50N4O10S4.C43H48N2O13S5.CH4O3S.CH3.10Na.4O3S/c1-34-30-36(3)54(38(5)47(34)32-49(58)40-16-10-9-11-17-40)56(7)43-26-22-41(23-27-43)53(46-19-13-15-21-52(46)67(63,64)65)42-24-28-44(29-25-42)57(8)55-37(4)31-35(2)48(39(55)6)33-50(59)45-18-12-14-20-51(45)66(60,61)62;1-29(2)37-14-11-15-38(30(3)4)42(37)27-33-19-23-35(24-20-33)45(41-13-9-10-18-44(41)49(46,47)48)36-25-21-34(22-26-36)28-43-39(31(5)6)16-12-17-40(43)32(7)8;2*1-8-22-46(41-28(3)25-27(2)40(31(41)6)45-58(48)49)35-18-14-33(15-19-35)39(37-12-9-10-13-38(37)61(55,56)57)34-16-20-36(21-17-34)47(23-11-24-59(50,51)52)42-29(4)26-30(5)43(32(42)7)60(44,53)54;1-27-23-29(3)42(45(59(46)47)20-22-61(51,52)53)31(5)38(27)25-33-11-15-35(16-12-33)41(37-9-7-8-10-40(37)63(56,57)58)36-17-13-34(14-18-36)26-39-28(2)24-30(4)43(32(39)6)62(54,55)44-19-21-60(48,49)50;1-5(2,3)4;;;;;;;;;;;;4*1-4(2)3/h9-16,18-31H,32-33H2,1-8H3,(H,60,61,62)(H,63,64,65);9-26,29-32H,27-28H2,1-8H3;2*9-10,12-21,25-26,45H,1,8,11,22-24H2,2-7H3,(H,48,49)(H2,44,53,54)(H,50,51,52)(H,55,56,57);7-18,23-24,44H,19-22,25-26H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,56,57,58);1H3,(H,2,3,4);1H3;;;;;;;;;;;;;;/q;;;;;;-1;10*+1;;;;/p-12
InChIKeyVIYWGEWAYUDQMK-UHFFFAOYSA-B
MW5036.83 g/mol
LogP4.41
Rot. Bonds71

About decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate

decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate (PubChem CID 160685712) has the molecular formula C231H245N12Na10O59S21-3 and a molecular weight of 5036.83 g/mol. Its IUPAC name is decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namedecasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate
PubChem CID160685712
Molecular FormulaC231H245N12Na10O59S21-3
Molecular Weight5036.83 g/mol
Exact Mass5031.97
IUPAC Namedecasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate
SMILESCC(C)c1cccc(C(C)C)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(C(C)C)cccc3C(C)C)cc2)cc1.CS(=O)(=O)[O-].Cc1cc(C)c(N(C)c2ccc(C(=C3C=CC(=[N+](C)c4c(C)cc(C)c(CC(=O)c5[c-]cccc5)c4C)C=C3)c3ccccc3S(=O)(=O)[O-])cc2)c(C)c1CC(=O)c1ccccc1S(=O)(=O)[O-].Cc1cc(C)c(N(CCS(=O)(=O)[O-])S(=O)[O-])c(C)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(C)cc(C)c(S(=O)(=O)NCCS(=O)(=O)[O-])c3C)cc2)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CC[N+](=C1C=CC(=C(c2ccc(N(CCCS(=O)(=O)[O-])c3c(C)cc(C)c(S(N)(=O)=O)c3C)cc2)c2ccccc2S(=O)(=O)[O-])C=C1)c1c(C)cc(C)c(NS(=O)[O-])c1C.[CH2-]CC[N+](=C1C=CC(=C(c2ccc(N(CCCS(=O)(=O)[O-])c3c(C)cc(C)c(S(N)(=O)=O)c3C)cc2)c2ccccc2S(=O)(=O)[O-])C=C1)c1c(C)cc(C)c(NS(=O)[O-])c1C.[CH3-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C55H52N2O8S2.C45H50O3S.2C43H50N4O10S4.C43H48N2O13S5.CH4O3S.CH3.10Na.4O3S/c1-34-30-36(3)54(38(5)47(34)32-49(58)40-16-10-9-11-17-40)56(7)43-26-22-41(23-27-43)53(46-19-13-15-21-52(46)67(63,64)65)42-24-28-44(29-25-42)57(8)55-37(4)31-35(2)48(39(55)6)33-50(59)45-18-12-14-20-51(45)66(60,61)62;1-29(2)37-14-11-15-38(30(3)4)42(37)27-33-19-23-35(24-20-33)45(41-13-9-10-18-44(41)49(46,47)48)36-25-21-34(22-26-36)28-43-39(31(5)6)16-12-17-40(43)32(7)8;2*1-8-22-46(41-28(3)25-27(2)40(31(41)6)45-58(48)49)35-18-14-33(15-19-35)39(37-12-9-10-13-38(37)61(55,56)57)34-16-20-36(21-17-34)47(23-11-24-59(50,51)52)42-29(4)26-30(5)43(32(42)7)60(44,53)54;1-27-23-29(3)42(45(59(46)47)20-22-61(51,52)53)31(5)38(27)25-33-11-15-35(16-12-33)41(37-9-7-8-10-40(37)63(56,57)58)36-17-13-34(14-18-36)26-39-28(2)24-30(4)43(32(39)6)62(54,55)44-19-21-60(48,49)50;1-5(2,3)4;;;;;;;;;;;;4*1-4(2)3/h9-16,18-31H,32-33H2,1-8H3,(H,60,61,62)(H,63,64,65);9-26,29-32H,27-28H2,1-8H3;2*9-10,12-21,25-26,45H,1,8,11,22-24H2,2-7H3,(H,48,49)(H2,44,53,54)(H,50,51,52)(H,55,56,57);7-18,23-24,44H,19-22,25-26H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,56,57,58);1H3,(H,2,3,4);1H3;;;;;;;;;;;;;;/q;;;;;;-1;10*+1;;;;/p-12
InChIKeyVIYWGEWAYUDQMK-UHFFFAOYSA-B
XLogP4.41
TPSA1201.11 Ų
H-Bond Donors5
H-Bond Acceptors62
Rotatable Bonds71
Heavy Atoms333
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5005036.83
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1062

Analyze decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

methyl-[4-[(2-sulfophenyl)-[4-[N,2,4,6-tetramethyl-3-[2-oxo-2-(2-sulfophenyl)ethyl]anilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethyl-3-phenacylphenyl)azanium
CID 160685716
2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate
CID 162457938
2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 162457961
disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 160783270
diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 17559
sodium;3-[[4-[(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-[4-[ethyl(phenylmethyl)amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonate;sulfur trioxide
CID 159769099
butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium
CID 157157826
bis(bis(trifluoromethylsulfonyl)azanide);bis(2,2-dimethylbutanoic acid);bis([4-[[4-[[2-[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoyl]oxycyclohexyl]amino]naphthalen-1-yl]-[4-(N,2,4,6-tetramethylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethylphenyl)azanium)
CID 161321969
2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[methyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
CID 158608612
disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
CID 162786307
5-azaniumyloxysulfonyl-2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 177475586
sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 59002052

Frequently Asked Questions

What is the IUPAC name of decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate (CID 160685712) is decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate is CC(C)c1cccc(C(C)C)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(C(C)C)cccc3C(C)C)cc2)cc1.CS(=O)(=O)[O-].Cc1cc(C)c(N(C)c2ccc(C(=C3C=CC(=[N+](C)c4c(C)cc(C)c(CC(=O)c5[c-]cccc5)c4C)C=C3)c3ccccc3S(=O)(=O)[O-])cc2)c(C)c1CC(=O)c1ccccc1S(=O)(=O)[O-].Cc1cc(C)c(N(CCS(=O)(=O)[O-])S(=O)[O-])c(C)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(C)cc(C)c(S(=O)(=O)NCCS(=O)(=O)[O-])c3C)cc2)cc1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CC[N+](=C1C=CC(=C(c2ccc(N(CCCS(=O)(=O)[O-])c3c(C)cc(C)c(S(N)(=O)=O)c3C)cc2)c2ccccc2S(=O)(=O)[O-])C=C1)c1c(C)cc(C)c(NS(=O)[O-])c1C.[CH2-]CC[N+](=C1C=CC(=C(c2ccc(N(CCCS(=O)(=O)[O-])c3c(C)cc(C)c(S(N)(=O)=O)c3C)cc2)c2ccccc2S(=O)(=O)[O-])C=C1)c1c(C)cc(C)c(NS(=O)[O-])c1C.[CH3-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate?
The InChIKey is VIYWGEWAYUDQMK-UHFFFAOYSA-B. The full InChI is InChI=1S/C55H52N2O8S2.C45H50O3S.2C43H50N4O10S4.C43H48N2O13S5.CH4O3S.CH3.10Na.4O3S/c1-34-30-36(3)54(38(5)47(34)32-49(58)40-16-10-9-11-17-40)56(7)43-26-22-41(23-27-43)53(46-19-13-15-21-52(46)67(63,64)65)42-24-28-44(29-25-42)57(8)55-37(4)31-35(2)48(39(55)6)33-50(59)45-18-12-14-20-51(45)66(60,61)62;1-29(2)37-14-11-15-38(30(3)4)42(37)27-33-19-23-35(24-20-33)45(41-13-9-10-18-44(41)49(46,47)48)36-25-21-34(22-26-36)28-43-39(31(5)6)16-12-17-40(43)32(7)8;2*1-8-22-46(41-28(3)25-27(2)40(31(41)6)45-58(48)49)35-18-14-33(15-19-35)39(37-12-9-10-13-38(37)61(55,56)57)34-16-20-36(21-17-34)47(23-11-24-59(50,51)52)42-29(4)26-30(5)43(32(42)7)60(44,53)54;1-27-23-29(3)42(45(59(46)47)20-22-61(51,52)53)31(5)38(27)25-33-11-15-35(16-12-33)41(37-9-7-8-10-40(37)63(56,57)58)36-17-13-34(14-18-36)26-39-28(2)24-30(4)43(32(39)6)62(54,55)44-19-21-60(48,49)50;1-5(2,3)4;;;;;;;;;;;;4*1-4(2)3/h9-16,18-31H,32-33H2,1-8H3,(H,60,61,62)(H,63,64,65);9-26,29-32H,27-28H2,1-8H3;2*9-10,12-21,25-26,45H,1,8,11,22-24H2,2-7H3,(H,48,49)(H2,44,53,54)(H,50,51,52)(H,55,56,57);7-18,23-24,44H,19-22,25-26H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,56,57,58);1H3,(H,2,3,4);1H3;;;;;;;;;;;;;;/q;;;;;;-1;10*+1;;;;/p-12.
What are the key properties of decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate?
decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate has a molecular weight of 5036.83 g/mol, XLogP of 4.41, 71 rotatable bonds, 5 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for decasodium;6-[bis[4-[[2,6-di(propan-2-yl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;carbanide;methanesulfonate;bis(2-[[4-[propyl-[2,4,6-trimethyl-3-(sulfinatoamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[2,4,6-trimethyl-3-sulfamoyl-N-(3-sulfonatopropyl)anilino]phenyl]methyl]benzenesulfonate);tetrakis(sulfur trioxide);2-[2-[2,4,6-trimethyl-3-[N-methyl-4-[[4-[methyl-[2,4,6-trimethyl-3-(2-oxo-2-phenylethyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfonatophenyl)methyl]anilino]phenyl]acetyl]benzenesulfonate;6-[[4-[[2,4,6-trimethyl-3-[sulfinato(2-sulfonatoethyl)amino]phenyl]methyl]phenyl]-[4-[[2,4,6-trimethyl-3-(2-sulfonatoethylsulfamoyl)phenyl]methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 160685712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).