magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol

C50H80MgN2O10-2 — CID 161064302

About magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol

magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol (PubChem CID 161064302) has the molecular formula C50H80MgN2O10-2 and a molecular weight of 893.50 g/mol. Its IUPAC name is magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol.

Molecular Properties

• Compound Name: magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
• PubChem CID: 161064302
• Molecular Formula: C50H80MgN2O10-2
• Molecular Weight: 893.50 g/mol
• Exact Mass: 892.57
• IUPAC Name: magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
• SMILES: CCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC.CC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)[O-].C[C@H]([NH-])C(=O)[O-].[CH2-][C@@H](CCCC[NH3+])C(=O)[O-].[Mg+2]
• InChI: InChI=1S/C20H30O4.C20H32O2.C7H14NO2.C3H6NO2.Mg/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24;1-3-5-16-20(22)18-15-13-11-9-7-6-8-10-12-14-17-19(21)4-2;1-6(7(9)10)4-2-3-5-8;1-2(4)3(5)6;/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24);6-7,10-15,17-22H,3-5,8-9,16H2,1-2H3;6H,1-5,8H2,(H,9,10);2,4H,1H3,(H,5,6);/q;;2*-1;+2/p-2/b4-3-,9-7-,10-8-,14-11+,15-12+;7-6-,12-10-,13-11-,17-14+,18-15+;;;/t18-,19+;19-,20-;6-;2-;/m0000./s1
• InChIKey: OAIOGOIOOLZCHI-GWSZLNLESA-L
• XLogP: 4.86
• TPSA: 252.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	893.50
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol?

The IUPAC name of magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol (CID 161064302) is magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol.

What is the SMILES notation for magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol?

The canonical SMILES for magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol is CCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC.CC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)[O-].C[C@H]([NH-])C(=O)[O-].[CH2-][C@@H](CCCC[NH3+])C(=O)[O-].[Mg+2].

What is the InChIKey of magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol?

The InChIKey is OAIOGOIOOLZCHI-GWSZLNLESA-L. The full InChI is InChI=1S/C20H30O4.C20H32O2.C7H14NO2.C3H6NO2.Mg/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24;1-3-5-16-20(22)18-15-13-11-9-7-6-8-10-12-14-17-19(21)4-2;1-6(7(9)10)4-2-3-5-8;1-2(4)3(5)6;/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24);6-7,10-15,17-22H,3-5,8-9,16H2,1-2H3;6H,1-5,8H2,(H,9,10);2,4H,1H3,(H,5,6);/q;;2*-1;+2/p-2/b4-3-,9-7-,10-8-,14-11+,15-12+;7-6-,12-10-,13-11-,17-14+,18-15+;;;/t18-,19+;19-,20-;6-;2-;/m0000./s1.

What are the key properties of magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol?

magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol has a molecular weight of 893.50 g/mol, XLogP of 4.86, 31 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol is sourced from PubChem (CID 161064302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).