24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid

C32H18N8O12S4 — CID 135978106

About 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid

24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid (PubChem CID 135978106) has the molecular formula C32H18N8O12S4 and a molecular weight of 834.81 g/mol. Its IUPAC name is 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid.

Molecular Properties

• Compound Name: 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid
• PubChem CID: 135978106
• Molecular Formula: C32H18N8O12S4
• Molecular Weight: 834.81 g/mol
• Exact Mass: 833.99
• IUPAC Name: 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid
• SMILES: O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(SOOO)cc41)-c1ccc(SOOO)cc1-3)c1ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C32H18N8O12S4/c41-49-51-53-13-1-5-17-21(9-13)30-34-25(17)33-29-22-10-14(54-52-50-42)2-6-18(22)26(35-29)37-31-24-12-16(56(46,47)48)4-8-20(24)28(39-31)40-32-23-11-15(55(43,44)45)3-7-19(23)27(36-30)38-32/h1-12,41-42H,(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37,38,39,40)
• InChIKey: SLKCUYJHCZBKFE-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 295.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	834.81
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid?

The IUPAC name of 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid (CID 135978106) is 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid.

What is the SMILES notation for 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid?

The canonical SMILES for 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(SOOO)cc41)-c1ccc(SOOO)cc1-3)c1ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid?

The InChIKey is SLKCUYJHCZBKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O12S4/c41-49-51-53-13-1-5-17-21(9-13)30-34-25(17)33-29-22-10-14(54-52-50-42)2-6-18(22)26(35-29)37-31-24-12-16(56(46,47)48)4-8-20(24)28(39-31)40-32-23-11-15(55(43,44)45)3-7-19(23)27(36-30)38-32/h1-12,41-42H,(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37,38,39,40).

What are the key properties of 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid?

24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid has a molecular weight of 834.81 g/mol, XLogP of 6.22, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid is sourced from PubChem (CID 135978106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).