magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate

C35H28MgN4O5-2 — CID 122706273

About magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate

magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate (PubChem CID 122706273) has the molecular formula C35H28MgN4O5-2 and a molecular weight of 608.94 g/mol. Its IUPAC name is magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate
• PubChem CID: 122706273
• Molecular Formula: C35H28MgN4O5-2
• Molecular Weight: 608.94 g/mol
• Exact Mass: 608.19
• IUPAC Name: magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate
• SMILES: C=CC1=C(C)c2cc3[n-]c(cc4nc(c5c6[n-]c(cc1n2)c(C)c6C([O-])=C5C(=O)OC)C(CCC(=O)[O-])=C4C)c(C)c3C=C.[Mg+2]
• InChI: InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14H,1-2,10-11H2,3-7H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-4/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-
• InChIKey: KPTPLMBJPAAERN-UAVVDGTISA-J
• XLogP: 3.74
• TPSA: 143.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.94
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate?

The IUPAC name of magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate (CID 122706273) is magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate.

What is the SMILES notation for magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate?

The canonical SMILES for magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate is C=CC1=C(C)c2cc3[n-]c(cc4nc(c5c6[n-]c(cc1n2)c(C)c6C([O-])=C5C(=O)OC)C(CCC(=O)[O-])=C4C)c(C)c3C=C.[Mg+2].

What is the InChIKey of magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate?

The InChIKey is KPTPLMBJPAAERN-UAVVDGTISA-J. The full InChI is InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14H,1-2,10-11H2,3-7H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-4/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;.

What are the key properties of magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate?

magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate has a molecular weight of 608.94 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]propanoate is sourced from PubChem (CID 122706273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).