magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate

C55H66MgN4O5 — CID 157010231

About magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate

magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate (PubChem CID 157010231) has the molecular formula C55H66MgN4O5 and a molecular weight of 887.46 g/mol. Its IUPAC name is magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate.

Molecular Properties

• Compound Name: magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
• PubChem CID: 157010231
• Molecular Formula: C55H66MgN4O5
• Molecular Weight: 887.46 g/mol
• Exact Mass: 886.49
• IUPAC Name: magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C([O-])C(=C(/[O-])OC)/C(=C5/N/C(=C\2)C(C)C5CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C4=N3)C(CC)=C1C.[Mg+2]
• InChI: InChI=1S/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41,58,61-62H,1,14-17,19,21,23-25,27H2,2-12H3;/q;+2/p-2/b32-20+,33-22+,34-26+,44-28-,46-29-,47-30-,52-50-,55-51-
• InChIKey: IILNEFFFUSYMQW-JSRZKNGESA-L
• XLogP: 10.56
• TPSA: 130.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.46
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate?

The IUPAC name of magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate (CID 157010231) is magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate.

What is the SMILES notation for magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate?

The canonical SMILES for magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C([O-])C(=C(/[O-])OC)/C(=C5/N/C(=C\2)C(C)C5CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C4=N3)C(CC)=C1C.[Mg+2].

What is the InChIKey of magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate?

The InChIKey is IILNEFFFUSYMQW-JSRZKNGESA-L. The full InChI is InChI=1S/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41,58,61-62H,1,14-17,19,21,23-25,27H2,2-12H3;/q;+2/p-2/b32-20+,33-22+,34-26+,44-28-,46-29-,47-30-,52-50-,55-51-;.

What are the key properties of magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate?

magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate has a molecular weight of 887.46 g/mol, XLogP of 10.56, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium (3Z)-16-ethenyl-11-ethyl-3-[methoxy(oxido)methylidene]-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate is sourced from PubChem (CID 157010231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).