copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate

C47H44CuN9O20S8-3 — CID 165361463

About copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate

copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate (PubChem CID 165361463) has the molecular formula C47H44CuN9O20S8-3 and a molecular weight of 1374.99 g/mol. Its IUPAC name is copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate
• PubChem CID: 165361463
• Molecular Formula: C47H44CuN9O20S8-3
• Molecular Weight: 1374.99 g/mol
• Exact Mass: 1372.98
• IUPAC Name: copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate
• SMILES: CC(O)CNS(=O)(=O)CCCS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc41)-c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1-3)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc21.[Cu+2]
• InChI: InChI=1S/C47H47N9O20S8.Cu/c1-27(57)26-48-81(66,67)18-2-14-77(58,59)28-6-10-32-36(22-28)44-49-40(32)51-45-38-24-30(79(62,63)16-4-20-83(71,72)73)8-12-34(38)42(53-45)55-47-39-25-31(80(64,65)17-5-21-84(74,75)76)9-13-35(39)43(56-47)54-46-37-23-29(7-11-33(37)41(50-44)52-46)78(60,61)15-3-19-82(68,69)70;/h6-13,22-25,27,48,57H,2-5,14-21,26H2,1H3,(H3-2,49,50,51,52,53,54,55,56,68,69,70,71,72,73,74,75,76);/q-2;+2/p-3
• InChIKey: OMVQSYQWASYDDZ-UHFFFAOYSA-K
• XLogP: 0.72
• TPSA: 480.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1374.99
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?

The IUPAC name of copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate (CID 165361463) is copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate.

What is the SMILES notation for copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?

The canonical SMILES for copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate is CC(O)CNS(=O)(=O)CCCS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc41)-c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1-3)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc21.[Cu+2].

What is the InChIKey of copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?

The InChIKey is OMVQSYQWASYDDZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C47H47N9O20S8.Cu/c1-27(57)26-48-81(66,67)18-2-14-77(58,59)28-6-10-32-36(22-28)44-49-40(32)51-45-38-24-30(79(62,63)16-4-20-83(71,72)73)8-12-34(38)42(53-45)55-47-39-25-31(80(64,65)17-5-21-84(74,75)76)9-13-35(39)43(56-47)54-46-37-23-29(7-11-33(37)41(50-44)52-46)78(60,61)15-3-19-82(68,69)70;/h6-13,22-25,27,48,57H,2-5,14-21,26H2,1H3,(H3-2,49,50,51,52,53,54,55,56,68,69,70,71,72,73,74,75,76);/q-2;+2/p-3.

What are the key properties of copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?

copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate has a molecular weight of 1374.99 g/mol, XLogP of 0.72, 23 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for copper 3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate is sourced from PubChem (CID 165361463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).