2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate

C40H75N2O6P — CID 165227513

IUPAC2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
SMILESCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCC
InChIInChI=1S/C40H75N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-10-8-6-4-2/h13-14,16-17,19-20,31,33,38-39,43H,3-12,15,18,21-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b14-13-,17-16-,20-19-,33-31+
InChIKeyIEKUOZUSIBHQKC-FTXKHVCVSA-N
MW711.02 g/mol
LogP10.55
Rot. Bonds36

About 2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate (PubChem CID 165227513) has the molecular formula C40H75N2O6P and a molecular weight of 711.02 g/mol. Its IUPAC name is 2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
PubChem CID165227513
Molecular FormulaC40H75N2O6P
Molecular Weight711.02 g/mol
Exact Mass710.54
IUPAC Name2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate
SMILESCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCC
InChIInChI=1S/C40H75N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-10-8-6-4-2/h13-14,16-17,19-20,31,33,38-39,43H,3-12,15,18,21-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b14-13-,17-16-,20-19-,33-31+
InChIKeyIEKUOZUSIBHQKC-FTXKHVCVSA-N
XLogP10.55
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.02
LogP ≤ 510.55
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)-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)-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)-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-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate (CID 165227513) is 2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCC.
What is the InChIKey of 2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?
The InChIKey is IEKUOZUSIBHQKC-FTXKHVCVSA-N. The full InChI is InChI=1S/C40H75N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-10-8-6-4-2/h13-14,16-17,19-20,31,33,38-39,43H,3-12,15,18,21-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b14-13-,17-16-,20-19-,33-31+.
What are the key properties of 2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate?
2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate has a molecular weight of 711.02 g/mol, XLogP of 10.55, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxydodec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165227513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).