magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide

C45H54MgN5O5- — CID 146673261

About magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide

magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide (PubChem CID 146673261) has the molecular formula C45H54MgN5O5- and a molecular weight of 769.26 g/mol. Its IUPAC name is magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide.

Molecular Properties

• Compound Name: magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide
• PubChem CID: 146673261
• Molecular Formula: C45H54MgN5O5-
• Molecular Weight: 769.26 g/mol
• Exact Mass: 768.40
• IUPAC Name: magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide
• SMILES: C=CC1=C2/C=c3\[n-]/c(c(CC)c3C)=C\c3[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)/C4=C3/[N-]/C(=C\C(=C1C)[NH+]2[NH-])[C@@H](C)[C@@H]3CCC(=O)OC/C=C(/C)CCCC(C)C.[Mg+2]
• InChI: InChI=1S/C45H55N5O5.Mg/c1-11-29-25(6)33-22-37-30(12-2)27(8)36(50(37)46)21-34-26(7)31(16-17-38(51)55-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(53)54-10)44(52)39-28(9)32(49-43(39)40)20-35(29)47-33;/h12,18,20-23,26,31,41,46,50H,2,11,13-17,19H2,1,3-10H3,(H-,48,49,52);/q-2;+2/p-1/b24-18-,33-22-,34-21-,35-20-;/t26-,31-,41+;/m0./s1
• InChIKey: JCZQJKAACLIAHQ-WXDHVCOPSA-M
• XLogP: 5.92
• TPSA: 140.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.26
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide?

The IUPAC name of magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide (CID 146673261) is magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide.

What is the SMILES notation for magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide?

The canonical SMILES for magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide is C=CC1=C2/C=c3\[n-]/c(c(CC)c3C)=C\c3[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)/C4=C3/[N-]/C(=C\C(=C1C)[NH+]2[NH-])[C@@H](C)[C@@H]3CCC(=O)OC/C=C(/C)CCCC(C)C.[Mg+2].

What is the InChIKey of magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide?

The InChIKey is JCZQJKAACLIAHQ-WXDHVCOPSA-M. The full InChI is InChI=1S/C45H55N5O5.Mg/c1-11-29-25(6)33-22-37-30(12-2)27(8)36(50(37)46)21-34-26(7)31(16-17-38(51)55-19-18-24(5)15-13-14-23(3)4)42(48-34)40-41(45(53)54-10)44(52)39-28(9)32(49-43(39)40)20-35(29)47-33;/h12,18,20-23,26,31,41,46,50H,2,11,13-17,19H2,1,3-10H3,(H-,48,49,52);/q-2;+2/p-1/b24-18-,33-22-,34-21-,35-20-;/t26-,31-,41+;/m0./s1.

What are the key properties of magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide?

magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide has a molecular weight of 769.26 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium [(1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-24-azonia-7,23,25-triazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-24-yl]azanide is sourced from PubChem (CID 146673261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).