2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate

C48H93N2O6P — CID 165327542

IUPAC2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-49)50-48(52)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h24-25,31,33,39,41,46-47,51H,3-23,26-30,32,34-38,40,42-45,49H2,1-2H3,(H,50,52)(H,53,54)/b25-24+,33-31+,41-39+
InChIKeyYFFMNCBVETZFGW-QAIAARAKSA-N
MW825.25 g/mol
LogP13.90
Rot. Bonds45

About 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165327542) has the molecular formula C48H93N2O6P and a molecular weight of 825.25 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
PubChem CID165327542
Molecular FormulaC48H93N2O6P
Molecular Weight825.25 g/mol
Exact Mass824.68
IUPAC Name2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-49)50-48(52)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h24-25,31,33,39,41,46-47,51H,3-23,26-30,32,34-38,40,42-45,49H2,1-2H3,(H,50,52)(H,53,54)/b25-24+,33-31+,41-39+
InChIKeyYFFMNCBVETZFGW-QAIAARAKSA-N
XLogP13.90
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.25
LogP ≤ 513.90
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'}

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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)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate
CID 165181800
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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate (CID 165327542) is 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate is CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate?
The InChIKey is YFFMNCBVETZFGW-QAIAARAKSA-N. The full InChI is InChI=1S/C48H93N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-49)50-48(52)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h24-25,31,33,39,41,46-47,51H,3-23,26-30,32,34-38,40,42-45,49H2,1-2H3,(H,50,52)(H,53,54)/b25-24+,33-31+,41-39+.
What are the key properties of 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 825.25 g/mol, XLogP of 13.90, 45 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165327542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).