tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid

C41H40K3N10NaO16S6Zn — CID 158016271

IUPACtripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid
SMILESCS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)O.[CH2-]CS(=O)(=O)[O-].[K+].[K+].[K+].[Na+].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.2C3H9NO5S2.C2H5O3S.CH4O3S.3K.Na.Zn/c1-2-10-18-17(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*1-10(5,6)4-2-3-11(7,8)9;1-2-6(3,4)5;1-5(2,3)4;;;;;/h1-16H;2*4H,2-3H2,1H3,(H,7,8,9);1-2H2,(H,3,4,5);1H3,(H,2,3,4);;;;;/q-2;;;-1;;4*+1;+2/p-3
InChIKeyJSMRQQWNDWWFQO-UHFFFAOYSA-K
MW1326.90 g/mol
LogP-10.83
Rot. Bonds9

About tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid

tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid (PubChem CID 158016271) has the molecular formula C41H40K3N10NaO16S6Zn and a molecular weight of 1326.90 g/mol. Its IUPAC name is tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid.

Molecular Properties

Compound Nametripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid
PubChem CID158016271
Molecular FormulaC41H40K3N10NaO16S6Zn
Molecular Weight1326.90 g/mol
Exact Mass1323.90
IUPAC Nametripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid
SMILESCS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)O.[CH2-]CS(=O)(=O)[O-].[K+].[K+].[K+].[Na+].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.2C3H9NO5S2.C2H5O3S.CH4O3S.3K.Na.Zn/c1-2-10-18-17(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*1-10(5,6)4-2-3-11(7,8)9;1-2-6(3,4)5;1-5(2,3)4;;;;;/h1-16H;2*4H,2-3H2,1H3,(H,7,8,9);1-2H2,(H,3,4,5);1H3,(H,2,3,4);;;;;/q-2;;;-1;;4*+1;+2/p-3
InChIKeyJSMRQQWNDWWFQO-UHFFFAOYSA-K
XLogP-10.83
TPSA423.85 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.90
LogP ≤ 5-10.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid with MolForge

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Related Compounds

(SP-4-1)-[N2,N9,N16,N23-Tetrakis[3-(1-methylethoxy)propyl]-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32]copper
CID 171040517
ZINC 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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
CID 15512080
Cobalt tetrasulfophthalocyanine
CID 15792924
Copper;3-[[15-[3-(dimethylamino)propylsulfamoyl]-34-[3-[dimethyl(propyl)azaniumyl]propylsulfamoyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]sulfonylamino]propyl-dimethyl-propylazanium;diiodide
CID 178253363
Zincate(3-), (29H,31H-phthalocyaninetrisulfonato(5-)-N29,N30,N31,N32)-, trihydrogen
CID 138756711
(4,4',4'',4'''-Tetrasulfophthalocyaninato)cobalt
CID 165339416
copper 5-N,5-N,14-N,14-N,23-N,23-N,32-N,32-N-octaethyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,32-tetrasulfonamide
CID 12891010
copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octaethyl-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-6,7,15,16,24,25,33,34-octasulfonamide
CID 12891018
copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-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-6,7,15,16,24,25,33,34-octasulfonamide
CID 12891019
copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide
CID 134915794
6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetrasulfonamide;oxovanadium(2+)
CID 134989145
copper 6-N,15-N,25-N,34-N-tetratert-butyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetrasulfonamide
CID 134989323

Frequently Asked Questions

What is the IUPAC name of tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid?
The IUPAC name of tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid (CID 158016271) is tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid.
What is the SMILES notation for tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid?
The canonical SMILES for tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid is CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)O.[CH2-]CS(=O)(=O)[O-].[K+].[K+].[K+].[Na+].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid?
The InChIKey is JSMRQQWNDWWFQO-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H16N8.2C3H9NO5S2.C2H5O3S.CH4O3S.3K.Na.Zn/c1-2-10-18-17(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*1-10(5,6)4-2-3-11(7,8)9;1-2-6(3,4)5;1-5(2,3)4;;;;;/h1-16H;2*4H,2-3H2,1H3,(H,7,8,9);1-2H2,(H,3,4,5);1H3,(H,2,3,4);;;;;/q-2;;;-1;;4*+1;+2/p-3.
What are the key properties of tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid?
tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid has a molecular weight of 1326.90 g/mol, XLogP of -10.83, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;sodium;zinc;ethanesulfonate;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;bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonic acid is sourced from PubChem (CID 158016271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).