dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate

C58H72N16O24S4Zn2 — CID 56966823

About dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate

dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate (PubChem CID 56966823) has the molecular formula C58H72N16O24S4Zn2 and a molecular weight of 1636.35 g/mol. Its IUPAC name is dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate.

Molecular Properties

• Compound Name: dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate
• PubChem CID: 56966823
• Molecular Formula: C58H72N16O24S4Zn2
• Molecular Weight: 1636.35 g/mol
• Exact Mass: 1632.24
• IUPAC Name: dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate
• SMILES: CC12N3Cc4c(OCCCCS(=O)(=O)[O-])ccc(OCCCCS(=O)(=O)[O-])c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCCCS(=O)(=O)[O-])ccc(OCCCCS(=O)(=O)[O-])c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.[Zn+2].[Zn+2]
• InChI: InChI=1S/C58H76N16O24S4.2Zn/c1-55-57(3)71-31-63-45-43-59(47(63)75)29-61-44-46-65(49(61)77)33-73-53(81)69-27-37-38(42(98-20-8-12-24-102(92,93)94)16-15-41(37)97-19-7-11-23-101(89,90)91)28-70-54(82)74(58(73,4)56(69,70)2)34-66(46)50(78)62(44)30-60(43)48(76)64(45)32-72(57)52(80)68(55)26-36-35(25-67(55)51(71)79)39(95-17-5-9-21-99(83,84)85)13-14-40(36)96-18-6-10-22-100(86,87)88;;/h13-16,43-46H,5-12,17-34H2,1-4H3,(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94);;/q;2*+2/p-4
• InChIKey: RMEUNJRVPYYAPQ-UHFFFAOYSA-J
• XLogP: 0.08
• TPSA: 454.12 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1636.35
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate?

The IUPAC name of dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate (CID 56966823) is dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate.

What is the SMILES notation for dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate?

The canonical SMILES for dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate is CC12N3Cc4c(OCCCCS(=O)(=O)[O-])ccc(OCCCCS(=O)(=O)[O-])c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCCCS(=O)(=O)[O-])ccc(OCCCCS(=O)(=O)[O-])c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate?

The InChIKey is RMEUNJRVPYYAPQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C58H76N16O24S4.2Zn/c1-55-57(3)71-31-63-45-43-59(47(63)75)29-61-44-46-65(49(61)77)33-73-53(81)69-27-37-38(42(98-20-8-12-24-102(92,93)94)16-15-41(37)97-19-7-11-23-101(89,90)91)28-70-54(82)74(58(73,4)56(69,70)2)34-66(46)50(78)62(44)30-60(43)48(76)64(45)32-72(57)52(80)68(55)26-36-35(25-67(55)51(71)79)39(95-17-5-9-21-99(83,84)85)13-14-40(36)96-18-6-10-22-100(86,87)88;;/h13-16,43-46H,5-12,17-34H2,1-4H3,(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94);;/q;2*+2/p-4.

What are the key properties of dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate?

dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate has a molecular weight of 1636.35 g/mol, XLogP of 0.08, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;4-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(4-sulfonatobutoxy)-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]butane-1-sulfonate is sourced from PubChem (CID 56966823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).