tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine

C159H143Cu3K3N33Na5O42S17 — CID 158767250

IUPACtricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine
SMILESCNOOSc1cccc(SOO[O-])c1.CNS(=O)(=O)c1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)[O-].CSOONCCSOO[O-].CSOONc1ccc(C)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(S(=O)(=O)O)cc1.[CH3-].[Cu+2].[Cu+2].[Cu+2].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/3C32H16N8.3C8H11NO2S.3C7H9NO5S2.C7H8O3S.3C3H9NO5S2.CH4O3S.CH3.3Cu.3K.5Na/c3*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-7-3-5-8(6-4-7)9-12(2,10)11;1-7-3-5-8(6-4-7)9-10-11-12-2;1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-8-14(9,10)6-3-2-4-7(5-6)15(11,12)13;1-8-10-12-14-6-3-2-4-7(5-6)15-13-11-9;1-6-2-4-7(5-3-6)11(8,9)10;2*1-10(5,6)4-2-3-11(7,8)9;1-10-8-6-4-2-3-11-9-7-5;1-5(2,3)4;;;;;;;;;;;;/h3*1-16H;3*3-6,9H,1-2H3;2*2-5,8H,1H3,(H,11,12,13);2-5,8-9H,1H3;2-5H,1H3,(H,8,9,10);2*4H,2-3H2,1H3,(H,7,8,9);4-5H,2-3H2,1H3;1H3,(H,2,3,4);1H3;;;;;;;;;;;/q3*-2;;;;;;;;;;;;-1;3*+2;8*+1/p-7
InChIKeyBLKADBXNSREIIS-UHFFFAOYSA-G
MW4156.10 g/mol
LogP-3.24
Rot. Bonds38

About tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine

tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine (PubChem CID 158767250) has the molecular formula C159H143Cu3K3N33Na5O42S17 and a molecular weight of 4156.10 g/mol. Its IUPAC name is tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine.

Molecular Properties

Compound Nametricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine
PubChem CID158767250
Molecular FormulaC159H143Cu3K3N33Na5O42S17
Molecular Weight4156.10 g/mol
Exact Mass4150.16
IUPAC Nametricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine
SMILESCNOOSc1cccc(SOO[O-])c1.CNS(=O)(=O)c1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)[O-].CSOONCCSOO[O-].CSOONc1ccc(C)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(S(=O)(=O)O)cc1.[CH3-].[Cu+2].[Cu+2].[Cu+2].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/3C32H16N8.3C8H11NO2S.3C7H9NO5S2.C7H8O3S.3C3H9NO5S2.CH4O3S.CH3.3Cu.3K.5Na/c3*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-7-3-5-8(6-4-7)9-12(2,10)11;1-7-3-5-8(6-4-7)9-10-11-12-2;1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-8-14(9,10)6-3-2-4-7(5-6)15(11,12)13;1-8-10-12-14-6-3-2-4-7(5-6)15-13-11-9;1-6-2-4-7(5-3-6)11(8,9)10;2*1-10(5,6)4-2-3-11(7,8)9;1-10-8-6-4-2-3-11-9-7-5;1-5(2,3)4;;;;;;;;;;;;/h3*1-16H;3*3-6,9H,1-2H3;2*2-5,8H,1H3,(H,11,12,13);2-5,8-9H,1H3;2-5H,1H3,(H,8,9,10);2*4H,2-3H2,1H3,(H,7,8,9);4-5H,2-3H2,1H3;1H3,(H,2,3,4);1H3;;;;;;;;;;;/q3*-2;;;;;;;;;;;;-1;3*+2;8*+1/p-7
InChIKeyBLKADBXNSREIIS-UHFFFAOYSA-G
XLogP-3.24
TPSA1108.52 Ų
H-Bond Donors10
H-Bond Acceptors67
Rotatable Bonds38
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004156.10
LogP ≤ 5-3.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1067

Analyze tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine?
The IUPAC name of tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine (CID 158767250) is tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine.
What is the SMILES notation for tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine?
The canonical SMILES for tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine is CNOOSc1cccc(SOO[O-])c1.CNS(=O)(=O)c1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)[O-].CSOONCCSOO[O-].CSOONc1ccc(C)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(S(=O)(=O)O)cc1.[CH3-].[Cu+2].[Cu+2].[Cu+2].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine?
The InChIKey is BLKADBXNSREIIS-UHFFFAOYSA-G. The full InChI is InChI=1S/3C32H16N8.3C8H11NO2S.3C7H9NO5S2.C7H8O3S.3C3H9NO5S2.CH4O3S.CH3.3Cu.3K.5Na/c3*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-7-3-5-8(6-4-7)9-12(2,10)11;1-7-3-5-8(6-4-7)9-10-11-12-2;1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-8-14(9,10)6-3-2-4-7(5-6)15(11,12)13;1-8-10-12-14-6-3-2-4-7(5-6)15-13-11-9;1-6-2-4-7(5-3-6)11(8,9)10;2*1-10(5,6)4-2-3-11(7,8)9;1-10-8-6-4-2-3-11-9-7-5;1-5(2,3)4;;;;;;;;;;;;/h3*1-16H;3*3-6,9H,1-2H3;2*2-5,8H,1H3,(H,11,12,13);2-5,8-9H,1H3;2-5H,1H3,(H,8,9,10);2*4H,2-3H2,1H3,(H,7,8,9);4-5H,2-3H2,1H3;1H3,(H,2,3,4);1H3;;;;;;;;;;;/q3*-2;;;;;;;;;;;;-1;3*+2;8*+1/p-7.
What are the key properties of tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine?
tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine has a molecular weight of 4156.10 g/mol, XLogP of -3.24, 38 rotatable bonds, 10 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;tripotassium;pentasodium;carbanide;tris(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);3-(methanesulfonamido)benzenesulfonate;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;4-methylbenzenesulfonic acid;4-methyl-N-methylsulfanylperoxyaniline;bis(N-(4-methylphenyl)methanesulfonamide);3-(methylsulfamoyl)benzenesulfonate;N-methylsulfanylperoxy-2-oxidoperoxysulfanylethanamine;N-(3-oxidoperoxysulfanylphenyl)sulfanylperoxymethanamine is sourced from PubChem (CID 158767250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).