magnesium tris[[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

C77H97MgN10O9+5 — CID 155646588

IUPACmagnesium tris[[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)OCc1cc[n+](CCN)cc1)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2]
InChIInChI=1S/C77H95N10O9.Mg/c1-10-58-52(7)60-43-64-68(75(90)94-45-55-22-32-85(33-23-55)38-29-78)69(76(91)95-46-56-24-34-86(35-25-56)39-30-79)65(82-64)44-61-53(8)59(20-21-66(88)93-41-28-51(6)19-13-18-50(5)17-12-16-49(4)15-11-14-48(2)3)72(83-61)70-71(77(92)96-47-57-26-36-87(37-27-57)40-31-80)74(89)67-54(9)62(84-73(67)70)42-63(58)81-60;/h20-28,32-37,42-44,48-50,71H,10-19,29-31,38-41,45-47,78-80H2,1-9H3;/q+1;+2/p+2/b51-28+,60-43-,61-44-,62-42-,63-42-,64-43-,65-44-,72-70-;
InChIKeyKDCUXQSEVYCNFT-WNCFPJMASA-P
MW1330.99 g/mol
LogP9.57
Rot. Bonds32

About magnesium tris[[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 tris[[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 155646588) has the molecular formula C77H97MgN10O9+5 and a molecular weight of 1330.99 g/mol. Its IUPAC name is magnesium tris[[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 tris[[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 CID155646588
Molecular FormulaC77H97MgN10O9+5
Molecular Weight1330.99 g/mol
Exact Mass1329.73
IUPAC Namemagnesium tris[[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)OCc1cc[n+](CCN)cc1)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2]
InChIInChI=1S/C77H95N10O9.Mg/c1-10-58-52(7)60-43-64-68(75(90)94-45-55-22-32-85(33-23-55)38-29-78)69(76(91)95-46-56-24-34-86(35-25-56)39-30-79)65(82-64)44-61-53(8)59(20-21-66(88)93-41-28-51(6)19-13-18-50(5)17-12-16-49(4)15-11-14-48(2)3)72(83-61)70-71(77(92)96-47-57-26-36-87(37-27-57)40-31-80)74(89)67-54(9)62(84-73(67)70)42-63(58)81-60;/h20-28,32-37,42-44,48-50,71H,10-19,29-31,38-41,45-47,78-80H2,1-9H3;/q+1;+2/p+2/b51-28+,60-43-,61-44-,62-42-,63-42-,64-43-,65-44-,72-70-;
InChIKeyKDCUXQSEVYCNFT-WNCFPJMASA-P
XLogP9.57
TPSA268.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.99
LogP ≤ 59.57
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 tris[[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 tris[[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 tris[[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 155646588) is magnesium tris[[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 tris[[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 tris[[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)OCc1cc[n+](CCN)cc1)c3C(=O)OCc1cc[n+](CCN)cc1.[Mg+2].
What is the InChIKey of magnesium tris[[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 KDCUXQSEVYCNFT-WNCFPJMASA-P. The full InChI is InChI=1S/C77H95N10O9.Mg/c1-10-58-52(7)60-43-64-68(75(90)94-45-55-22-32-85(33-23-55)38-29-78)69(76(91)95-46-56-24-34-86(35-25-56)39-30-79)65(82-64)44-61-53(8)59(20-21-66(88)93-41-28-51(6)19-13-18-50(5)17-12-16-49(4)15-11-14-48(2)3)72(83-61)70-71(77(92)96-47-57-26-36-87(37-27-57)40-31-80)74(89)67-54(9)62(84-73(67)70)42-63(58)81-60;/h20-28,32-37,42-44,48-50,71H,10-19,29-31,38-41,45-47,78-80H2,1-9H3;/q+1;+2/p+2/b51-28+,60-43-,61-44-,62-42-,63-42-,64-43-,65-44-,72-70-;.
What are the key properties of magnesium tris[[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 tris[[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 1330.99 g/mol, XLogP of 9.57, 32 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium tris[[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 155646588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).