2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate

C45H87N2O6P — CID 165183677

IUPAC2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(49)47-43(42-53-54(50,51)52-41-40-46)44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,36,38,43-44,48H,3-12,14,16-18,20,22-35,37,39-42,46H2,1-2H3,(H,47,49)(H,50,51)/b15-13-,21-19-,38-36+
InChIKeyAMAJUOYZRGYZIF-PENWGTODSA-N
MW783.17 g/mol
LogP12.73
Rot. Bonds42

About 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate (PubChem CID 165183677) has the molecular formula C45H87N2O6P and a molecular weight of 783.17 g/mol. Its IUPAC name is 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate
PubChem CID165183677
Molecular FormulaC45H87N2O6P
Molecular Weight783.17 g/mol
Exact Mass782.63
IUPAC Name2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(49)47-43(42-53-54(50,51)52-41-40-46)44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,36,38,43-44,48H,3-12,14,16-18,20,22-35,37,39-42,46H2,1-2H3,(H,47,49)(H,50,51)/b15-13-,21-19-,38-36+
InChIKeyAMAJUOYZRGYZIF-PENWGTODSA-N
XLogP12.73
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.17
LogP ≤ 512.73
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-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate
CID 165305922
2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]dodec-4-enyl] hydrogen phosphate
CID 165271054
2-aminoethyl [(E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]heptadec-4-enyl] hydrogen phosphate
CID 165213987
2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate
CID 165201408
2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
CID 165182432
2-aminoethyl [(E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]octadec-4-enyl] hydrogen phosphate
CID 165236877
2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icos-4-enyl] hydrogen phosphate
CID 165325365
2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
CID 165227513
2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate
CID 165242048
2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate
CID 165243783
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]tetracosa-4,8,12-trienyl] hydrogen phosphate
CID 165199747
2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate
CID 165281355

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate (CID 165183677) is 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate?
The InChIKey is AMAJUOYZRGYZIF-PENWGTODSA-N. The full InChI is InChI=1S/C45H87N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(49)47-43(42-53-54(50,51)52-41-40-46)44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,36,38,43-44,48H,3-12,14,16-18,20,22-35,37,39-42,46H2,1-2H3,(H,47,49)(H,50,51)/b15-13-,21-19-,38-36+.
What are the key properties of 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate has a molecular weight of 783.17 g/mol, XLogP of 12.73, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165183677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).