copper 16,24,34-tris(4-methylpentylsulfamoyl)-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

C50H54CuN11O9S4- — CID 59669308

IUPACcopper 16,24,34-tris(4-methylpentylsulfamoyl)-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
SMILESCC(C)CCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)[O-])ccc41)-c1ccc(S(=O)(=O)NCCCC(C)C)cc1-3)c1cc(S(=O)(=O)NCCCC(C)C)ccc21.[Cu+2]
InChIInChI=1S/C50H55N11O9S4.Cu/c1-28(2)10-7-21-51-71(62,63)31-13-17-35-39(24-31)47-56-43(35)54-44-37-19-15-33(73(66,67)53-23-9-12-30(5)6)26-41(37)49(58-44)61-50-42-27-34(74(68,69)70)16-20-38(42)46(59-50)55-45-36-18-14-32(25-40(36)48(57-45)60-47)72(64,65)52-22-8-11-29(3)4;/h13-20,24-30,51-53H,7-12,21-23H2,1-6H3,(H-2,54,55,56,57,58,59,60,61,68,69,70);/q-2;+2/p-1
InChIKeyZBZMHAJSSOZYTL-UHFFFAOYSA-M
MW1144.86 g/mol
LogP7.17
Rot. Bonds19

About copper 16,24,34-tris(4-methylpentylsulfamoyl)-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

copper 16,24,34-tris(4-methylpentylsulfamoyl)-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 (PubChem CID 59669308) has the molecular formula C50H54CuN11O9S4- and a molecular weight of 1144.86 g/mol. Its IUPAC name is copper 16,24,34-tris(4-methylpentylsulfamoyl)-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.

Molecular Properties

Compound Namecopper 16,24,34-tris(4-methylpentylsulfamoyl)-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
PubChem CID59669308
Molecular FormulaC50H54CuN11O9S4-
Molecular Weight1144.86 g/mol
Exact Mass1143.23
IUPAC Namecopper 16,24,34-tris(4-methylpentylsulfamoyl)-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
SMILESCC(C)CCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)[O-])ccc41)-c1ccc(S(=O)(=O)NCCCC(C)C)cc1-3)c1cc(S(=O)(=O)NCCCC(C)C)ccc21.[Cu+2]
InChIInChI=1S/C50H55N11O9S4.Cu/c1-28(2)10-7-21-51-71(62,63)31-13-17-35-39(24-31)47-56-43(35)54-44-37-19-15-33(73(66,67)53-23-9-12-30(5)6)26-41(37)49(58-44)61-50-42-27-34(74(68,69)70)16-20-38(42)46(59-50)55-45-36-18-14-32(25-40(36)48(57-45)60-47)72(64,65)52-22-8-11-29(3)4;/h13-20,24-30,51-53H,7-12,21-23H2,1-6H3,(H-2,54,55,56,57,58,59,60,61,68,69,70);/q-2;+2/p-1
InChIKeyZBZMHAJSSOZYTL-UHFFFAOYSA-M
XLogP7.17
TPSA301.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.86
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze copper 16,24,34-tris(4-methylpentylsulfamoyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper 16,24,34-tris(4-methylpentylsulfamoyl)-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?
The IUPAC name of copper 16,24,34-tris(4-methylpentylsulfamoyl)-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 (CID 59669308) is copper 16,24,34-tris(4-methylpentylsulfamoyl)-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.
What is the SMILES notation for copper 16,24,34-tris(4-methylpentylsulfamoyl)-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?
The canonical SMILES for copper 16,24,34-tris(4-methylpentylsulfamoyl)-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 is CC(C)CCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)[O-])ccc41)-c1ccc(S(=O)(=O)NCCCC(C)C)cc1-3)c1cc(S(=O)(=O)NCCCC(C)C)ccc21.[Cu+2].
What is the InChIKey of copper 16,24,34-tris(4-methylpentylsulfamoyl)-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?
The InChIKey is ZBZMHAJSSOZYTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H55N11O9S4.Cu/c1-28(2)10-7-21-51-71(62,63)31-13-17-35-39(24-31)47-56-43(35)54-44-37-19-15-33(73(66,67)53-23-9-12-30(5)6)26-41(37)49(58-44)61-50-42-27-34(74(68,69)70)16-20-38(42)46(59-50)55-45-36-18-14-32(25-40(36)48(57-45)60-47)72(64,65)52-22-8-11-29(3)4;/h13-20,24-30,51-53H,7-12,21-23H2,1-6H3,(H-2,54,55,56,57,58,59,60,61,68,69,70);/q-2;+2/p-1.
What are the key properties of copper 16,24,34-tris(4-methylpentylsulfamoyl)-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?
copper 16,24,34-tris(4-methylpentylsulfamoyl)-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 has a molecular weight of 1144.86 g/mol, XLogP of 7.17, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for copper 16,24,34-tris(4-methylpentylsulfamoyl)-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 is sourced from PubChem (CID 59669308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).