copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate

C52H44CuN10O16S6 — CID 160720211

About copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate

copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 160720211) has the molecular formula C52H44CuN10O16S6 and a molecular weight of 1320.93 g/mol. Its IUPAC name is copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate
• PubChem CID: 160720211
• Molecular Formula: C52H44CuN10O16S6
• Molecular Weight: 1320.93 g/mol
• Exact Mass: 1319.06
• IUPAC Name: copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate
• SMILES: O=S(=O)(O)OCCS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(S(=O)(=O)NCCc6ccc(S(=O)(=O)CCOS(=O)(=O)O)cc6)cc52)-c2ccccc2-4)c2ccccc32)cc1.[Cu]
• InChI: InChI=1S/C52H44N10O16S6.Cu/c63-79(64,27-25-77-83(71,72)73)33-13-9-31(10-14-33)21-23-53-81(67,68)35-17-19-41-43(29-35)52-60-49(41)58-47-38-6-2-1-5-37(38)45(56-47)55-46-39-7-3-4-8-40(39)48(57-46)59-51-44-30-36(18-20-42(44)50(61-51)62-52)82(69,70)54-24-22-32-11-15-34(16-12-32)80(65,66)28-26-78-84(74,75)76;/h1-20,29-30,53-54H,21-28H2,(H,71,72,73)(H,74,75,76)(H2,55,56,57,58,59,60,61,62)
• InChIKey: RSZSLHSCQILQFW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 396.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1320.93
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate?

The IUPAC name of copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate (CID 160720211) is copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate.

What is the SMILES notation for copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate?

The canonical SMILES for copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate is O=S(=O)(O)OCCS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(S(=O)(=O)NCCc6ccc(S(=O)(=O)CCOS(=O)(=O)O)cc6)cc52)-c2ccccc2-4)c2ccccc32)cc1.[Cu].

What is the InChIKey of copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate?

The InChIKey is RSZSLHSCQILQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N10O16S6.Cu/c63-79(64,27-25-77-83(71,72)73)33-13-9-31(10-14-33)21-23-53-81(67,68)35-17-19-41-43(29-35)52-60-49(41)58-47-38-6-2-1-5-37(38)45(56-47)55-46-39-7-3-4-8-40(39)48(57-46)59-51-44-30-36(18-20-42(44)50(61-51)62-52)82(69,70)54-24-22-32-11-15-34(16-12-32)80(65,66)28-26-78-84(74,75)76;/h1-20,29-30,53-54H,21-28H2,(H,71,72,73)(H,74,75,76)(H2,55,56,57,58,59,60,61,62);.

What are the key properties of copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate?

copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 1320.93 g/mol, XLogP of 5.09, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for copper;2-[4-[2-[[15-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylsulfamoyl]-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]sulfonylamino]ethyl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 160720211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).