sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate

C37H72N2NaO8P — CID 102196306

About sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate

sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate (PubChem CID 102196306) has the molecular formula C37H72N2NaO8P and a molecular weight of 726.95 g/mol. Its IUPAC name is sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate.

Molecular Properties

• Compound Name: sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate
• PubChem CID: 102196306
• Molecular Formula: C37H72N2NaO8P
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.49
• IUPAC Name: sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate
• SMILES: CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)/N=C(\[O-])CCCCCCCCCCCCCCC.[Na+]
• InChI: InChI=1S/C37H73N2O8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)34(32-47-48(44,45)46-31-33(38)37(42)43)39-36(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27,29,33-35,40H,3-26,28,30-32,38H2,1-2H3,(H,39,41)(H,42,43)(H,44,45);/q;+1/p-1/b29-27+;/t33-,34+,35-;/m0./s1
• InChIKey: NBCQNFSSSJGCIK-DGAHRCPNSA-M
• XLogP: 5.76
• TPSA: 174.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.95
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate?

The IUPAC name of sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate (CID 102196306) is sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate.

What is the SMILES notation for sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate?

The canonical SMILES for sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate is CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)/N=C(\[O-])CCCCCCCCCCCCCCC.[Na+].

What is the InChIKey of sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate?

The InChIKey is NBCQNFSSSJGCIK-DGAHRCPNSA-M. The full InChI is InChI=1S/C37H73N2O8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)34(32-47-48(44,45)46-31-33(38)37(42)43)39-36(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h27,29,33-35,40H,3-26,28,30-32,38H2,1-2H3,(H,39,41)(H,42,43)(H,44,45);/q;+1/p-1/b29-27+;/t33-,34+,35-;/m0./s1.

What are the key properties of sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate?

sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate has a molecular weight of 726.95 g/mol, XLogP of 5.76, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(E,2R,3S)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hydroxyoctadec-4-en-2-yl]hexadecanimidate is sourced from PubChem (CID 102196306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).