dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate

C134H158Mg2N20O16+10 — CID 159336372

About dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate

dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate (PubChem CID 159336372) has the molecular formula C134H158Mg2N20O16+10 and a molecular weight of 2353.47 g/mol. Its IUPAC name is dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate.

Molecular Properties

• Compound Name: dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate
• PubChem CID: 159336372
• Molecular Formula: C134H158Mg2N20O16+10
• Molecular Weight: 2353.47 g/mol
• Exact Mass: 2351.18
• IUPAC Name: dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate
• SMILES: CCC1=C(C(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c(cc4[nH+]c(c5c6[n-]c(cc1[nH+]2)c(C)c6C(=O)C5C(=O)OCc1cc[n+](CCN)cc1)C(/C=C/C(=O)OCc1cc[n+](CCN)cc1)=C4C)c(C)c3C(=O)OCc1cc[n+](CCN)cc1.CCC1=C(C)c2cc3[n-]c(cc4[nH+]c(c5c6[n-]c(cc1[nH+]2)c(C)c6C(=O)C5C(=O)OCc1cc[n+](CCN)cc1)C(/C=C/C(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C4C)c(C)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2].[Mg+2]
• InChI: InChI=1S/C69H86N8O7.C65H68N12O9.2Mg/c1-11-52-46(7)54-39-59-61(68(80)83-40-50-23-30-76(31-24-50)34-28-70)48(9)56(73-59)37-55-47(8)53(21-22-60(78)82-36-27-45(6)20-14-19-44(5)18-13-17-43(4)16-12-15-42(2)3)65(74-55)63-64(69(81)84-41-51-25-32-77(33-26-51)35-29-71)67(79)62-49(10)57(75-66(62)63)38-58(52)72-54;1-5-46-51-33-50-41(4)56-61(73-50)58(59(62(56)79)65(82)86-38-45-14-26-77(27-15-45)31-19-69)60-47(6-7-54(78)83-35-42-8-20-74(21-9-42)28-16-66)39(2)48(72-60)32-49-40(3)55(63(80)84-36-43-10-22-75(23-11-43)29-17-67)52(70-49)34-53(71-51)57(46)64(81)85-37-44-12-24-76(25-13-44)30-18-68;;/h21-27,30-33,37-39,42-44,64H,11-20,28-29,34-36,40-41,70-71H2,1-10H3;6-15,20-27,32-34,59H,5,16-19,28-31,35-38,66-69H2,1-4H3;;/q;3*+2/p+4/b45-27+,54-39?,55-37?,56-37?,57-38?,58-38?,59-39?,65-63-;48-32?,49-32?,50-33?,51-33?,52-34?,53-34?,60-58-
• InChIKey: HPWUTUAYBKEAOT-MUBRIDALSA-R
• XLogP: 12.58
• TPSA: 510.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 49
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2353.47
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate?

The IUPAC name of dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate (CID 159336372) is dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate.

What is the SMILES notation for dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate?

The canonical SMILES for dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate is CCC1=C(C(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c(cc4[nH+]c(c5c6[n-]c(cc1[nH+]2)c(C)c6C(=O)C5C(=O)OCc1cc[n+](CCN)cc1)C(/C=C/C(=O)OCc1cc[n+](CCN)cc1)=C4C)c(C)c3C(=O)OCc1cc[n+](CCN)cc1.CCC1=C(C)c2cc3[n-]c(cc4[nH+]c(c5c6[n-]c(cc1[nH+]2)c(C)c6C(=O)C5C(=O)OCc1cc[n+](CCN)cc1)C(/C=C/C(=O)OC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C4C)c(C)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2].[Mg+2].

What is the InChIKey of dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate?

The InChIKey is HPWUTUAYBKEAOT-MUBRIDALSA-R. The full InChI is InChI=1S/C69H86N8O7.C65H68N12O9.2Mg/c1-11-52-46(7)54-39-59-61(68(80)83-40-50-23-30-76(31-24-50)34-28-70)48(9)56(73-59)37-55-47(8)53(21-22-60(78)82-36-27-45(6)20-14-19-44(5)18-13-17-43(4)16-12-15-42(2)3)65(74-55)63-64(69(81)84-41-51-25-32-77(33-26-51)35-29-71)67(79)62-49(10)57(75-66(62)63)38-58(52)72-54;1-5-46-51-33-50-41(4)56-61(73-50)58(59(62(56)79)65(82)86-38-45-14-26-77(27-15-45)31-19-69)60-47(6-7-54(78)83-35-42-8-20-74(21-9-42)28-16-66)39(2)48(72-60)32-49-40(3)55(63(80)84-36-43-10-22-75(23-11-43)29-17-67)52(70-49)34-53(71-51)57(46)64(81)85-37-44-12-24-76(25-13-44)30-18-68;;/h21-27,30-33,37-39,42-44,64H,11-20,28-29,34-36,40-41,70-71H2,1-10H3;6-15,20-27,32-34,59H,5,16-19,28-31,35-38,66-69H2,1-4H3;;/q;3*+2/p+4/b45-27+,54-39?,55-37?,56-37?,57-38?,58-38?,59-39?,65-63-;48-32?,49-32?,50-33?,51-33?,52-34?,53-34?,60-58-;;.

What are the key properties of dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate?

dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate has a molecular weight of 2353.47 g/mol, XLogP of 12.58, 49 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for dimagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[(E)-3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,16-dicarboxylate;tris[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 22-[(E)-3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxoprop-1-enyl]-11-ethyl-17,21,26-trimethyl-4-oxo-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19,21-undecaene-3,12,16-tricarboxylate is sourced from PubChem (CID 159336372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).