2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate

C43H75N2O6P — CID 165206321

IUPAC2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCC
InChIInChI=1S/C43H75N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,34,36,41-42,46H,3-4,6,8-10,12,15,18,20,23-25,27,29-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b7-5-,13-11-,16-14+,19-17-,22-21-,28-26+,36-34+
InChIKeyDXZFKWREGMYTIW-RCNNPCQASA-N
MW747.05 g/mol
LogP11.05
Rot. Bonds36

About 2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165206321) has the molecular formula C43H75N2O6P and a molecular weight of 747.05 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate
PubChem CID165206321
Molecular FormulaC43H75N2O6P
Molecular Weight747.05 g/mol
Exact Mass746.54
IUPAC Name2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCC
InChIInChI=1S/C43H75N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,34,36,41-42,46H,3-4,6,8-10,12,15,18,20,23-25,27,29-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b7-5-,13-11-,16-14+,19-17-,22-21-,28-26+,36-34+
InChIKeyDXZFKWREGMYTIW-RCNNPCQASA-N
XLogP11.05
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 511.05
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 [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate with MolForge

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Related Compounds

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate
CID 165185071
2-aminoethyl [(4E,8E)-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate
CID 165204059
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]henicosa-4,8-dienyl] hydrogen phosphate
CID 165274047
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate
CID 165274709
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate
CID 165247317
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]hexacosa-4,8,12-trienyl] hydrogen phosphate
CID 165196120
2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytricosa-4,8-dienyl] hydrogen phosphate
CID 165254071
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate
CID 165241636
2-aminoethyl [(4E,8E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] hydrogen phosphate
CID 165319690
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate
CID 165326766
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165300532
2-aminoethyl [(4E,8E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165260757

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate (CID 165206321) is 2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate?
The InChIKey is DXZFKWREGMYTIW-RCNNPCQASA-N. The full InChI is InChI=1S/C43H75N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-43(47)45-41(40-51-52(48,49)50-39-38-44)42(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,34,36,41-42,46H,3-4,6,8-10,12,15,18,20,23-25,27,29-33,35,37-40,44H2,1-2H3,(H,45,47)(H,48,49)/b7-5-,13-11-,16-14+,19-17-,22-21-,28-26+,36-34+.
What are the key properties of 2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E,12E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 747.05 g/mol, XLogP of 11.05, 36 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-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxynonadeca-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165206321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).