tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate

C41H40K3N11O16S6Zn — CID 158617185

IUPACtripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate
SMILESCS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)ONCCS(=O)(=O)[O-].[K+].[K+].[K+].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C3H9NO6S2.2C3H9NO5S2.3K.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;1-11(5,6)10-4-2-3-12(7,8)9;2*1-10(5,6)4-2-3-11(7,8)9;;;;/h1-16H;4H,2-3H2,1H3,(H,7,8,9);2*4H,2-3H2,1H3,(H,7,8,9);;;;/q-2;;;;3*+1;+2/p-3
InChIKeyHXNPLXJCGGQWBZ-UHFFFAOYSA-K
MW1317.92 g/mol
LogP-8.69
Rot. Bonds13

About tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate

tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate (PubChem CID 158617185) has the molecular formula C41H40K3N11O16S6Zn and a molecular weight of 1317.92 g/mol. Its IUPAC name is tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate.

Molecular Properties

Compound Nametripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate
PubChem CID158617185
Molecular FormulaC41H40K3N11O16S6Zn
Molecular Weight1317.92 g/mol
Exact Mass1314.92
IUPAC Nametripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate
SMILESCS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)ONCCS(=O)(=O)[O-].[K+].[K+].[K+].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C3H9NO6S2.2C3H9NO5S2.3K.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;1-11(5,6)10-4-2-3-12(7,8)9;2*1-10(5,6)4-2-3-11(7,8)9;;;;/h1-16H;4H,2-3H2,1H3,(H,7,8,9);2*4H,2-3H2,1H3,(H,7,8,9);;;;/q-2;;;;3*+1;+2/p-3
InChIKeyHXNPLXJCGGQWBZ-UHFFFAOYSA-K
XLogP-8.69
TPSA424.88 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.92
LogP ≤ 5-8.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate 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
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
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
Einecs 285-403-1
CID 119057786
(SP-4-1)-[N2,N16-Dibutyl-N9,N23-bis(2-ethylhexyl)-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-I masculineN29,I masculineN30,I masculineN31,I masculineN32]copper
CID 171040536
copper 6-N,15-N,24-N,33-N-tetracyclohexyl-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-tetrasulfonamide
CID 12891006
Disodium;25-aminoperoxysulfanyl-34-oxidoperoxysulfanyl-15-sulfamoyl-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-sulfonate;ZINC
CID 22979273

Frequently Asked Questions

What is the IUPAC name of tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate?
The IUPAC name of tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate (CID 158617185) is tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate.
What is the SMILES notation for tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate?
The canonical SMILES for tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate is CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)ONCCS(=O)(=O)[O-].[K+].[K+].[K+].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate?
The InChIKey is HXNPLXJCGGQWBZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H16N8.C3H9NO6S2.2C3H9NO5S2.3K.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;1-11(5,6)10-4-2-3-12(7,8)9;2*1-10(5,6)4-2-3-11(7,8)9;;;;/h1-16H;4H,2-3H2,1H3,(H,7,8,9);2*4H,2-3H2,1H3,(H,7,8,9);;;;/q-2;;;;3*+1;+2/p-3.
What are the key properties of tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate?
tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate has a molecular weight of 1317.92 g/mol, XLogP of -8.69, 13 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(2-(methanesulfonamido)ethanesulfonate);2-(methylsulfonyloxyamino)ethanesulfonate is sourced from PubChem (CID 158617185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).