2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate

C48H95N2O6P — CID 165335490

IUPAC2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H95N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-48(52)50-46(45-56-57(53,54)55-44-43-49)47(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,39,41,46-47,51H,3-20,23-38,40,42-45,49H2,1-2H3,(H,50,52)(H,53,54)/b22-21-,41-39+
InChIKeyZKVZTJWDAZLQNO-XQPKJXSBSA-N
MW827.27 g/mol
LogP14.12
Rot. Bonds46

About 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate (PubChem CID 165335490) has the molecular formula C48H95N2O6P and a molecular weight of 827.27 g/mol. Its IUPAC name is 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate
PubChem CID165335490
Molecular FormulaC48H95N2O6P
Molecular Weight827.27 g/mol
Exact Mass826.69
IUPAC Name2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H95N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-48(52)50-46(45-56-57(53,54)55-44-43-49)47(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,39,41,46-47,51H,3-20,23-38,40,42-45,49H2,1-2H3,(H,50,52)(H,53,54)/b22-21-,41-39+
InChIKeyZKVZTJWDAZLQNO-XQPKJXSBSA-N
XLogP14.12
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.27
LogP ≤ 514.12
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 [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytridec-4-enyl] hydrogen phosphate
CID 165302023
2-aminoethyl [(E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
CID 165319049
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate
CID 70698995
2-aminoethyl [(E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentadec-4-enyl] hydrogen phosphate
CID 165287994
2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]nonadec-4-enyl] hydrogen phosphate
CID 165225300
2-aminoethyl [(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165254186
2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxytetracosa-4,8,12-trienyl] hydrogen phosphate
CID 165282357
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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate (CID 165335490) is 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate?
The InChIKey is ZKVZTJWDAZLQNO-XQPKJXSBSA-N. The full InChI is InChI=1S/C48H95N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-48(52)50-46(45-56-57(53,54)55-44-43-49)47(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,39,41,46-47,51H,3-20,23-38,40,42-45,49H2,1-2H3,(H,50,52)(H,53,54)/b22-21-,41-39+.
What are the key properties of 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate has a molecular weight of 827.27 g/mol, XLogP of 14.12, 46 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E)-3-hydroxy-2-[[(Z)-tetracos-13-enoyl]amino]docos-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165335490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).