magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate

C128H140FeMgN24O17+12 — CID 158049393

IUPACmagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate
SMILESCC1=C(C(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c4c(c3C)C(=O)C(C(=O)OCc3cc[n+](CCN)cc3)c4c3[nH+]c(cc4[n-]c(cc1[nH+]2)c(C(=O)OCc1cc[n+](CCN)cc1)c4C)C(C)=C3/C=C/C(=O)OCc1cc[n+](CCN)cc1.CC1=C(CCC(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(=O)OCc1cc[n+](CCN)cc1)C(C)=C4C(=O)OCc1cc[n+](CCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCN)cc1.[Fe+4].[Mg+2]
InChIInChI=1S/C64H66N12O9.C64H72N12O8.Fe.Mg/c1-38-46(5-6-53(77)82-34-42-7-19-73(20-8-42)27-15-65)59-57-58(64(81)85-37-45-13-25-76(26-14-45)30-18-68)61(78)56-41(4)50(72-60(56)57)33-52-55(63(80)84-36-44-11-23-75(24-12-44)29-17-67)40(3)49(70-52)32-51-54(39(2)48(69-51)31-47(38)71-59)62(79)83-35-43-9-21-74(22-10-43)28-16-66;1-41-49(5-7-59(77)81-37-45-9-21-73(22-10-45)29-17-65)55-36-56-50(6-8-60(78)82-38-46-11-23-74(24-12-46)30-18-66)42(2)52(70-56)34-57-62(64(80)84-40-48-15-27-76(28-16-48)32-20-68)44(4)54(72-57)35-58-61(43(3)53(71-58)33-51(41)69-55)63(79)83-39-47-13-25-75(26-14-47)31-19-67;;/h5-14,19-26,31-33,58H,15-18,27-30,34-37,65-68H2,1-4H3;9-16,21-28,33-36H,5-8,17-20,29-32,37-40,65-68H2,1-4H3;;/q2*+2;+4;+2/p+2/b47-31?,48-31?,49-32?,50-33?,51-32?,52-33?,59-57-;51-33-,52-34-,53-33-,54-35-,55-36-,56-36-,57-34-,58-35-;;
InChIKeyOCAZPFGFYYMLCL-MMEPARPXSA-P
MW2366.83 g/mol
LogP6.25
Rot. Bonds45

About magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate

magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate (PubChem CID 158049393) has the molecular formula C128H140FeMgN24O17+12 and a molecular weight of 2366.83 g/mol. Its IUPAC name is magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate.

Molecular Properties

Compound Namemagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate
PubChem CID158049393
Molecular FormulaC128H140FeMgN24O17+12
Molecular Weight2366.83 g/mol
Exact Mass2365.00
IUPAC Namemagnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate
SMILESCC1=C(C(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c4c(c3C)C(=O)C(C(=O)OCc3cc[n+](CCN)cc3)c4c3[nH+]c(cc4[n-]c(cc1[nH+]2)c(C(=O)OCc1cc[n+](CCN)cc1)c4C)C(C)=C3/C=C/C(=O)OCc1cc[n+](CCN)cc1.CC1=C(CCC(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(=O)OCc1cc[n+](CCN)cc1)C(C)=C4C(=O)OCc1cc[n+](CCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCN)cc1.[Fe+4].[Mg+2]
InChIInChI=1S/C64H66N12O9.C64H72N12O8.Fe.Mg/c1-38-46(5-6-53(77)82-34-42-7-19-73(20-8-42)27-15-65)59-57-58(64(81)85-37-45-13-25-76(26-14-45)30-18-68)61(78)56-41(4)50(72-60(56)57)33-52-55(63(80)84-36-44-11-23-75(24-12-44)29-17-67)40(3)49(70-52)32-51-54(39(2)48(69-51)31-47(38)71-59)62(79)83-35-43-9-21-74(22-10-43)28-16-66;1-41-49(5-7-59(77)81-37-45-9-21-73(22-10-45)29-17-65)55-36-56-50(6-8-60(78)82-38-46-11-23-74(24-12-46)30-18-66)42(2)52(70-56)34-57-62(64(80)84-40-48-15-27-76(28-16-48)32-20-68)44(4)54(72-57)35-58-61(43(3)53(71-58)33-51(41)69-55)63(79)83-39-47-13-25-75(26-14-47)31-19-67;;/h5-14,19-26,31-33,58H,15-18,27-30,34-37,65-68H2,1-4H3;9-16,21-28,33-36H,5-8,17-20,29-32,37-40,65-68H2,1-4H3;;/q2*+2;+4;+2/p+2/b47-31?,48-31?,49-32?,50-33?,51-32?,52-33?,59-57-;51-33-,52-34-,53-33-,54-35-,55-36-,56-36-,57-34-,58-35-;;
InChIKeyOCAZPFGFYYMLCL-MMEPARPXSA-P
XLogP6.25
TPSA577.13 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds45
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002366.83
LogP ≤ 56.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate?
The IUPAC name of magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate (CID 158049393) is magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate.
What is the SMILES notation for magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate?
The canonical SMILES for magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate is CC1=C(C(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c4c(c3C)C(=O)C(C(=O)OCc3cc[n+](CCN)cc3)c4c3[nH+]c(cc4[n-]c(cc1[nH+]2)c(C(=O)OCc1cc[n+](CCN)cc1)c4C)C(C)=C3/C=C/C(=O)OCc1cc[n+](CCN)cc1.CC1=C(CCC(=O)OCc2cc[n+](CCN)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(=O)OCc1cc[n+](CCN)cc1)C(C)=C4C(=O)OCc1cc[n+](CCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCN)cc1.[Fe+4].[Mg+2].
What is the InChIKey of magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate?
The InChIKey is OCAZPFGFYYMLCL-MMEPARPXSA-P. The full InChI is InChI=1S/C64H66N12O9.C64H72N12O8.Fe.Mg/c1-38-46(5-6-53(77)82-34-42-7-19-73(20-8-42)27-15-65)59-57-58(64(81)85-37-45-13-25-76(26-14-45)30-18-68)61(78)56-41(4)50(72-60(56)57)33-52-55(63(80)84-36-44-11-23-75(24-12-44)29-17-67)40(3)49(70-52)32-51-54(39(2)48(69-51)31-47(38)71-59)62(79)83-35-43-9-21-74(22-10-43)28-16-66;1-41-49(5-7-59(77)81-37-45-9-21-73(22-10-45)29-17-65)55-36-56-50(6-8-60(78)82-38-46-11-23-74(24-12-46)30-18-66)42(2)52(70-56)34-57-62(64(80)84-40-48-15-27-76(28-16-48)32-20-68)44(4)54(72-57)35-58-61(43(3)53(71-58)33-51(41)69-55)63(79)83-39-47-13-25-75(26-14-47)31-19-67;;/h5-14,19-26,31-33,58H,15-18,27-30,34-37,65-68H2,1-4H3;9-16,21-28,33-36H,5-8,17-20,29-32,37-40,65-68H2,1-4H3;;/q2*+2;+4;+2/p+2/b47-31?,48-31?,49-32?,50-33?,51-32?,52-33?,59-57-;51-33-,52-34-,53-33-,54-35-,55-36-,56-36-,57-34-,58-35-;;.
What are the key properties of magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate?
magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate has a molecular weight of 2366.83 g/mol, XLogP of 6.25, 45 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+);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]-12,17,21,26-tetramethyl-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-3,11,16-tricarboxylate is sourced from PubChem (CID 158049393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).