zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate

C36H36N4O5Zn — CID 50912222

About zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate

zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate (PubChem CID 50912222) has the molecular formula C36H36N4O5Zn and a molecular weight of 670.10 g/mol. Its IUPAC name is zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate.

Molecular Properties

• Compound Name: zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
• PubChem CID: 50912222
• Molecular Formula: C36H36N4O5Zn
• Molecular Weight: 670.10 g/mol
• Exact Mass: 668.20
• IUPAC Name: zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(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[n-]c4c(c3C)=C([O-])C(C(=O)OC)C=4C3=N/C(=C\2)C(C)C3CCC(=O)OC)C(CC)=C1C.[Zn+2]
• InChI: InChI=1S/C36H37N4O5.Zn/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23;/h9,13-15,18,22,32H,1,10-12H2,2-8H3,(H-,37,38,39,40,42);/q-1;+2/p-1
• InChIKey: KSFOOHVZTTVNHW-UHFFFAOYSA-M
• XLogP: 3.29
• TPSA: 126.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.10
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate?

The IUPAC name of zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate (CID 50912222) is zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate.

What is the SMILES notation for zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate?

The canonical SMILES for zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(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[n-]c4c(c3C)=C([O-])C(C(=O)OC)C=4C3=N/C(=C\2)C(C)C3CCC(=O)OC)C(CC)=C1C.[Zn+2].

What is the InChIKey of zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate?

The InChIKey is KSFOOHVZTTVNHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H37N4O5.Zn/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23;/h9,13-15,18,22,32H,1,10-12H2,2-8H3,(H-,37,38,39,40,42);/q-1;+2/p-1.

What are the key properties of zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate?

zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate has a molecular weight of 670.10 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 16-ethenyl-11-ethyl-3-methoxycarbonyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate is sourced from PubChem (CID 50912222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).