magnesium 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

C69H88MgN8O7+4 — CID 153277995

IUPACmagnesium 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
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)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2]
InChIInChI=1S/C69H86N8O7.Mg/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;/h21-27,30-33,37-39,42-44,64H,11-20,28-29,34-36,40-41,70-71H2,1-10H3;/q;+2/p+2/b45-27+,54-39-,55-37-,56-37-,57-38-,58-38-,59-39-,65-63-;
InChIKeyMYFUZMJMNPGUBM-PQAVZTCDSA-P
MW1165.82 g/mol
LogP10.28
Rot. Bonds27

About magnesium 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

magnesium 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 (PubChem CID 153277995) has the molecular formula C69H88MgN8O7+4 and a molecular weight of 1165.82 g/mol. Its IUPAC name is magnesium 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.

Molecular Properties

Compound Namemagnesium 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
PubChem CID153277995
Molecular FormulaC69H88MgN8O7+4
Molecular Weight1165.82 g/mol
Exact Mass1164.66
IUPAC Namemagnesium 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
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)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2]
InChIInChI=1S/C69H86N8O7.Mg/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;/h21-27,30-33,37-39,42-44,64H,11-20,28-29,34-36,40-41,70-71H2,1-10H3;/q;+2/p+2/b45-27+,54-39-,55-37-,56-37-,57-38-,58-38-,59-39-,65-63-;
InChIKeyMYFUZMJMNPGUBM-PQAVZTCDSA-P
XLogP10.28
TPSA212.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.82
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 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 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] 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?
The IUPAC name of magnesium 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 (CID 153277995) is magnesium 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.
What is the SMILES notation for magnesium 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?
The canonical SMILES for magnesium 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 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)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2].
What is the InChIKey of magnesium 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?
The InChIKey is MYFUZMJMNPGUBM-PQAVZTCDSA-P. The full InChI is InChI=1S/C69H86N8O7.Mg/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;/h21-27,30-33,37-39,42-44,64H,11-20,28-29,34-36,40-41,70-71H2,1-10H3;/q;+2/p+2/b45-27+,54-39-,55-37-,56-37-,57-38-,58-38-,59-39-,65-63-;.
What are the key properties of magnesium 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?
magnesium 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 has a molecular weight of 1165.82 g/mol, XLogP of 10.28, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 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 is sourced from PubChem (CID 153277995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).