magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate

C78H97MgN9O9+4 — CID 153277993

IUPACmagnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate
SMILESCCC1=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(=O)OCc1ccc(CCN)cc1)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2]
InChIInChI=1S/C78H95N9O9.Mg/c1-10-59-52(7)61-43-65-69(77(91)95-46-57-27-35-86(36-28-57)39-33-80)70(76(90)94-45-56-22-20-55(21-23-56)26-32-79)66(83-65)44-62-53(8)60(24-25-67(88)93-41-31-51(6)19-13-18-50(5)17-12-16-49(4)15-11-14-48(2)3)73(84-62)71-72(78(92)96-47-58-29-37-87(38-30-58)40-34-81)75(89)68-54(9)63(85-74(68)71)42-64(59)82-61;/h20-25,27-31,35-38,42-44,48-50,72H,10-19,26,32-34,39-41,45-47,79-81H2,1-9H3;/q;+2/p+2/b51-31+,61-43-,62-44-,63-42-,64-42-,65-43-,66-44-,73-71-;
InChIKeyFVIPEKNDRYVVHD-IJCPSYTOSA-P
MW1328.99 g/mol
LogP10.83
Rot. Bonds32

About magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate

magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate (PubChem CID 153277993) has the molecular formula C78H97MgN9O9+4 and a molecular weight of 1328.99 g/mol. Its IUPAC name is magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate.

Molecular Properties

Compound Namemagnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate
PubChem CID153277993
Molecular FormulaC78H97MgN9O9+4
Molecular Weight1328.99 g/mol
Exact Mass1327.72
IUPAC Namemagnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate
SMILESCCC1=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(=O)OCc1ccc(CCN)cc1)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2]
InChIInChI=1S/C78H95N9O9.Mg/c1-10-59-52(7)61-43-65-69(77(91)95-46-57-27-35-86(36-28-57)39-33-80)70(76(90)94-45-56-22-20-55(21-23-56)26-32-79)66(83-65)44-62-53(8)60(24-25-67(88)93-41-31-51(6)19-13-18-50(5)17-12-16-49(4)15-11-14-48(2)3)73(84-62)71-72(78(92)96-47-58-29-37-87(38-30-58)40-34-81)75(89)68-54(9)63(85-74(68)71)42-64(59)82-61;/h20-25,27-31,35-38,42-44,48-50,72H,10-19,26,32-34,39-41,45-47,79-81H2,1-9H3;/q;+2/p+2/b51-31+,61-43-,62-44-,63-42-,64-42-,65-43-,66-44-,73-71-;
InChIKeyFVIPEKNDRYVVHD-IJCPSYTOSA-P
XLogP10.83
TPSA264.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.99
LogP ≤ 510.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate?
The IUPAC name of magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate (CID 153277993) is magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate.
What is the SMILES notation for magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate?
The canonical SMILES for magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate is 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(=O)OCc1ccc(CCN)cc1)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2].
What is the InChIKey of magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate?
The InChIKey is FVIPEKNDRYVVHD-IJCPSYTOSA-P. The full InChI is InChI=1S/C78H95N9O9.Mg/c1-10-59-52(7)61-43-65-69(77(91)95-46-57-27-35-86(36-28-57)39-33-80)70(76(90)94-45-56-22-20-55(21-23-56)26-32-79)66(83-65)44-62-53(8)60(24-25-67(88)93-41-31-51(6)19-13-18-50(5)17-12-16-49(4)15-11-14-48(2)3)73(84-62)71-72(78(92)96-47-58-29-37-87(38-30-58)40-34-81)75(89)68-54(9)63(85-74(68)71)42-64(59)82-61;/h20-25,27-31,35-38,42-44,48-50,72H,10-19,26,32-34,39-41,45-47,79-81H2,1-9H3;/q;+2/p+2/b51-31+,61-43-,62-44-,63-42-,64-42-,65-43-,66-44-,73-71-;.
What are the key properties of magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate?
magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate has a molecular weight of 1328.99 g/mol, XLogP of 10.83, 32 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 17-O-[[4-(2-aminoethyl)phenyl]methyl] 3-O,16-O-bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 11-ethyl-12,21,26-trimethyl-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-3,16,17-tricarboxylate is sourced from PubChem (CID 153277993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).