2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate

C36H69N2O6P — CID 165223807

IUPAC2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H69N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,34-35,39H,3-5,7,9-11,13,15-17,19,21-33,37H2,1-2H3,(H,38,40)(H,41,42)/b8-6-,14-12-,20-18-
InChIKeyHPQANCGUGJPBKD-HLMRNWPHSA-N
MW656.93 g/mol
LogP9.22
Rot. Bonds33

About 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate

2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate (PubChem CID 165223807) has the molecular formula C36H69N2O6P and a molecular weight of 656.93 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate
PubChem CID165223807
Molecular FormulaC36H69N2O6P
Molecular Weight656.93 g/mol
Exact Mass656.49
IUPAC Name2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H69N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,34-35,39H,3-5,7,9-11,13,15-17,19,21-33,37H2,1-2H3,(H,38,40)(H,41,42)/b8-6-,14-12-,20-18-
InChIKeyHPQANCGUGJPBKD-HLMRNWPHSA-N
XLogP9.22
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.93
LogP ≤ 59.22
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 [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate
CID 165246996
2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate
CID 165268746
2-aminoethyl [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
CID 165267846
2-aminoethyl [2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
CID 165292093
2-aminoethyl [2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
CID 165181310
2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]octadecyl] hydrogen phosphate
CID 165245881
2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
CID 165196393
2-aminoethyl [2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]-3-hydroxyhenicosyl] hydrogen phosphate
CID 165322903
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate
CID 165259347
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate
CID 165274941
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tricosyl] hydrogen phosphate
CID 165203745
2-aminoethyl [3-hydroxy-2-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]hexadecyl] hydrogen phosphate
CID 165181665

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate (CID 165223807) is 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate?
The InChIKey is HPQANCGUGJPBKD-HLMRNWPHSA-N. The full InChI is InChI=1S/C36H69N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,34-35,39H,3-5,7,9-11,13,15-17,19,21-33,37H2,1-2H3,(H,38,40)(H,41,42)/b8-6-,14-12-,20-18-.
What are the key properties of 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate?
2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate has a molecular weight of 656.93 g/mol, XLogP of 9.22, 33 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate is sourced from PubChem (CID 165223807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).