zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid

C48H28N12O21S7Zn — CID 135965422

About zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid

zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid (PubChem CID 135965422) has the molecular formula C48H28N12O21S7Zn and a molecular weight of 1398.67 g/mol. Its IUPAC name is zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid.

Molecular Properties

• Compound Name: zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid
• PubChem CID: 135965422
• Molecular Formula: C48H28N12O21S7Zn
• Molecular Weight: 1398.67 g/mol
• Exact Mass: 1395.88
• IUPAC Name: zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(S(=O)(=O)O)ccc52)-c2cc(S(=O)(=O)O)ccc2-4)c2cc(S(=O)(=O)O)ccc32)cc1S(=O)(=O)O.[Zn+2]
• InChI: InChI=1S/C48H28N12O21S7.Zn/c49-39-37(88(79,80)81)12-19-11-25(86(73,74)75)18-35(61)38(19)40(39)59-58-34-10-1-20(13-36(34)87(76,77)78)60-82(62,63)21-2-6-26-30(14-21)45-51-41(26)50-42-27-7-3-22(83(64,65)66)15-31(27)46(52-42)53-43-28-8-4-23(84(67,68)69)16-32(28)47(54-43)55-44-29-9-5-24(85(70,71)72)17-33(29)48(56-44)57-45;/h1-18H,(H10-2,49,50,51,52,53,54,55,56,57,58,59,60,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81);/q-2;+2
• InChIKey: YMIKMXNWCZDUCV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 548.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1398.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid?

The IUPAC name of zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid (CID 135965422) is zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid.

What is the SMILES notation for zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid?

The canonical SMILES for zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid is Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2cc(S(=O)(=O)O)ccc52)-c2cc(S(=O)(=O)O)ccc2-4)c2cc(S(=O)(=O)O)ccc32)cc1S(=O)(=O)O.[Zn+2].

What is the InChIKey of zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid?

The InChIKey is YMIKMXNWCZDUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N12O21S7.Zn/c49-39-37(88(79,80)81)12-19-11-25(86(73,74)75)18-35(61)38(19)40(39)59-58-34-10-1-20(13-36(34)87(76,77)78)60-82(62,63)21-2-6-26-30(14-21)45-51-41(26)50-42-27-7-3-22(83(64,65)66)15-31(27)46(52-42)53-43-28-8-4-23(84(67,68)69)16-32(28)47(54-43)55-44-29-9-5-24(85(70,71)72)17-33(29)48(56-44)57-45;/h1-18H,(H10-2,49,50,51,52,53,54,55,56,57,58,59,60,61,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81);/q-2;+2.

What are the key properties of zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid?

zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid has a molecular weight of 1398.67 g/mol, XLogP of 5.26, 11 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 34-[[4-[(2-amino-8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]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-6,15,24-trisulfonic acid is sourced from PubChem (CID 135965422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).