dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide

C95H83Cu2IK3N22Na4O32S13- — CID 157366265

IUPACdicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide
SMILESCS(=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)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)[O-].CSON(O)CCSOO[O-].CSON(O)c1cccc(SOO[O-])c1.[Cu+2].[Cu+2].[I-].[K+].[K+].[K+].[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
InChIInChI=1S/2C32H16N8.3C7H9NO5S2.3C3H9NO5S2.CH4O2S.2Cu.HI.3K.4Na/c2*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*1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-14-11-8(9)6-3-2-4-7(5-6)15-13-12-10;2*1-10(5,6)4-2-3-11(7,8)9;1-10-7-4(5)2-3-11-9-8-6;1-4(2)3;;;;;;;;;;/h2*1-16H;2*2-5,8H,1H3,(H,11,12,13);2-5,9-10H,1H3;2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3);;;1H;;;;;;;/q2*-2;;;;;;;;2*+2;;7*+1/p-8
InChIKeyBJFIJMZFLWSUAU-UHFFFAOYSA-F
MW2924.95 g/mol
LogP-15.06
Rot. Bonds27

About dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide

dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide (PubChem CID 157366265) has the molecular formula C95H83Cu2IK3N22Na4O32S13- and a molecular weight of 2924.95 g/mol. Its IUPAC name is dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide.

Molecular Properties

Compound Namedicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide
PubChem CID157366265
Molecular FormulaC95H83Cu2IK3N22Na4O32S13-
Molecular Weight2924.95 g/mol
Exact Mass2920.81
IUPAC Namedicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide
SMILESCS(=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)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)[O-].CSON(O)CCSOO[O-].CSON(O)c1cccc(SOO[O-])c1.[Cu+2].[Cu+2].[I-].[K+].[K+].[K+].[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
InChIInChI=1S/2C32H16N8.3C7H9NO5S2.3C3H9NO5S2.CH4O2S.2Cu.HI.3K.4Na/c2*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*1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-14-11-8(9)6-3-2-4-7(5-6)15-13-12-10;2*1-10(5,6)4-2-3-11(7,8)9;1-10-7-4(5)2-3-11-9-8-6;1-4(2)3;;;;;;;;;;/h2*1-16H;2*2-5,8H,1H3,(H,11,12,13);2-5,9-10H,1H3;2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3);;;1H;;;;;;;/q2*-2;;;;;;;;2*+2;;7*+1/p-8
InChIKeyBJFIJMZFLWSUAU-UHFFFAOYSA-F
XLogP-15.06
TPSA813.13 Ų
H-Bond Donors6
H-Bond Acceptors50
Rotatable Bonds27
Heavy Atoms172
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002924.95
LogP ≤ 5-15.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide?
The IUPAC name of dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide (CID 157366265) is dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide.
What is the SMILES notation for dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide?
The canonical SMILES for dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide is 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)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)[O-].CSON(O)CCSOO[O-].CSON(O)c1cccc(SOO[O-])c1.[Cu+2].[Cu+2].[I-].[K+].[K+].[K+].[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.
What is the InChIKey of dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide?
The InChIKey is BJFIJMZFLWSUAU-UHFFFAOYSA-F. The full InChI is InChI=1S/2C32H16N8.3C7H9NO5S2.3C3H9NO5S2.CH4O2S.2Cu.HI.3K.4Na/c2*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*1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-14-11-8(9)6-3-2-4-7(5-6)15-13-12-10;2*1-10(5,6)4-2-3-11(7,8)9;1-10-7-4(5)2-3-11-9-8-6;1-4(2)3;;;;;;;;;;/h2*1-16H;2*2-5,8H,1H3,(H,11,12,13);2-5,9-10H,1H3;2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3);;;1H;;;;;;;/q2*-2;;;;;;;;2*+2;;7*+1/p-8.
What are the key properties of dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide?
dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide has a molecular weight of 2924.95 g/mol, XLogP of -15.06, 27 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tripotassium;tetrasodium;bis(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);methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine;iodide is sourced from PubChem (CID 157366265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).