2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate

C47H91N2O6P — CID 165181800

IUPAC2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-48)49-47(51)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h20,27,30,32,38,40,45-46,50H,3-19,21-26,28-29,31,33-37,39,41-44,48H2,1-2H3,(H,49,51)(H,52,53)/b27-20-,32-30+,40-38+
InChIKeyAEIMODASOHLBRQ-LBWYMFEISA-N
MW811.23 g/mol
LogP13.51
Rot. Bonds44

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165181800) has the molecular formula C47H91N2O6P and a molecular weight of 811.23 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate
PubChem CID165181800
Molecular FormulaC47H91N2O6P
Molecular Weight811.23 g/mol
Exact Mass810.66
IUPAC Name2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-48)49-47(51)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h20,27,30,32,38,40,45-46,50H,3-19,21-26,28-29,31,33-37,39,41-44,48H2,1-2H3,(H,49,51)(H,52,53)/b27-20-,32-30+,40-38+
InChIKeyAEIMODASOHLBRQ-LBWYMFEISA-N
XLogP13.51
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.23
LogP ≤ 513.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate with MolForge

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Related Compounds

2-aminoethyl [(4E,8E)-2-(heptadecanoylamino)-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165313515
2-aminoethyl [(4E,8E)-2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165258893
2-aminoethyl [(4E,8E)-2-(hexadecanoylamino)-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
CID 165284852
2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate
CID 165213989
2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate
CID 165314572
2-aminoethyl [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate
CID 165192514
2-aminoethyl [(4E,8E)-2-(dodecanoylamino)-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165191704
2-aminoethyl [(4E,8E,12E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165223725
2-aminoethyl [(4E,8E)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate
CID 165181006
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]pentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165254463
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
CID 165272020
2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165327542

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate (CID 165181800) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate is CCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate?
The InChIKey is AEIMODASOHLBRQ-LBWYMFEISA-N. The full InChI is InChI=1S/C47H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-48)49-47(51)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h20,27,30,32,38,40,45-46,50H,3-19,21-26,28-29,31,33-37,39,41-44,48H2,1-2H3,(H,49,51)(H,52,53)/b27-20-,32-30+,40-38+.
What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 811.23 g/mol, XLogP of 13.51, 44 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165181800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).