2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate

C42H81N2O6P — CID 165201408

IUPAC2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C42H81N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-43)44-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,33,35,40-41,45H,3-13,15,17-19,21,23-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b16-14-,22-20-,35-33+
InChIKeyDECNVOLYFXZBOF-NCHWLTOJSA-N
MW741.09 g/mol
LogP11.56
Rot. Bonds39

About 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate (PubChem CID 165201408) has the molecular formula C42H81N2O6P and a molecular weight of 741.09 g/mol. Its IUPAC name is 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate
PubChem CID165201408
Molecular FormulaC42H81N2O6P
Molecular Weight741.09 g/mol
Exact Mass740.58
IUPAC Name2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C42H81N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-43)44-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,33,35,40-41,45H,3-13,15,17-19,21,23-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b16-14-,22-20-,35-33+
InChIKeyDECNVOLYFXZBOF-NCHWLTOJSA-N
XLogP11.56
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.09
LogP ≤ 511.56
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 [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate with MolForge

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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)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydocos-4-enyl] hydrogen phosphate
CID 165183677
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)-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)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
CID 165195422
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate
CID 165317726

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate (CID 165201408) is 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate?
The InChIKey is DECNVOLYFXZBOF-NCHWLTOJSA-N. The full InChI is InChI=1S/C42H81N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-43)44-42(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,33,35,40-41,45H,3-13,15,17-19,21,23-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b16-14-,22-20-,35-33+.
What are the key properties of 2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate has a molecular weight of 741.09 g/mol, XLogP of 11.56, 39 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-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]henicos-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165201408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).