tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane

C54H52N8Na4O16S4+2 — CID 158756250

About tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane

tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane (PubChem CID 158756250) has the molecular formula C54H52N8Na4O16S4+2 and a molecular weight of 1289.28 g/mol. Its IUPAC name is tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane.

Molecular Properties

• Compound Name: tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane
• PubChem CID: 158756250
• Molecular Formula: C54H52N8Na4O16S4+2
• Molecular Weight: 1289.28 g/mol
• Exact Mass: 1288.20
• IUPAC Name: tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane
• SMILES: CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CSOO[O-].Cc1ccc(C(=O)O)c(C(=O)O)c1.Cc1ccc(C)c2c1C1=Nc3c4c(C)ccc(C)c4c4n3C35n6c(c7c(C)ccc(C)c7c6=NC6=[N+]3C(=N4)c3c(C)ccc(C)c36)=NC2=[N+]15.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C41H32N8.C9H8O4.4CH4O3S.4Na/c1-17-9-10-18(2)26-25(17)33-42-35-27-19(3)11-12-20(4)28(27)37-44-39-31-23(7)15-16-24(8)32(31)40-45-38-30-22(6)14-13-21(5)29(30)36-43-34(26)46(33)41(47(35)37,48(36)38)49(39)40;1-5-2-3-6(8(10)11)7(4-5)9(12)13;3*1-5(2,3)4;1-5-4-3-2;;;;/h9-16H,1-8H3;2-4H,1H3,(H,10,11)(H,12,13);3*1H3,(H,2,3,4);2H,1H3;;;;/q+2;;;;;;4*+1/p-4
• InChIKey: WDMPVPBTDCERPO-UHFFFAOYSA-J
• XLogP: -7.45
• TPSA: 353.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1289.28
LogP ≤ 5	-7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane?

The IUPAC name of tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane (CID 158756250) is tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane.

What is the SMILES notation for tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane?

The canonical SMILES for tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane is CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].CSOO[O-].Cc1ccc(C(=O)O)c(C(=O)O)c1.Cc1ccc(C)c2c1C1=Nc3c4c(C)ccc(C)c4c4n3C35n6c(c7c(C)ccc(C)c7c6=NC6=[N+]3C(=N4)c3c(C)ccc(C)c36)=NC2=[N+]15.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane?

The InChIKey is WDMPVPBTDCERPO-UHFFFAOYSA-J. The full InChI is InChI=1S/C41H32N8.C9H8O4.4CH4O3S.4Na/c1-17-9-10-18(2)26-25(17)33-42-35-27-19(3)11-12-20(4)28(27)37-44-39-31-23(7)15-16-24(8)32(31)40-45-38-30-22(6)14-13-21(5)29(30)36-43-34(26)46(33)41(47(35)37,48(36)38)49(39)40;1-5-2-3-6(8(10)11)7(4-5)9(12)13;3*1-5(2,3)4;1-5-4-3-2;;;;/h9-16H,1-8H3;2-4H,1H3,(H,10,11)(H,12,13);3*1H3,(H,2,3,4);2H,1H3;;;;/q+2;;;;;;4*+1/p-4.

What are the key properties of tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane?

tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane has a molecular weight of 1289.28 g/mol, XLogP of -7.45, 4 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;methanesulfonate;4-methylphthalic acid;5,8,14,17,23,26,32,35-octamethyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;oxidoperoxysulfanylmethane is sourced from PubChem (CID 158756250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).