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

C40H77N2O6P — CID 165196393

IUPAC2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H77N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-41)42-40(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h6,8,12,14,21,24,38-39,43H,3-5,7,9-11,13,15-20,22-23,25-37,41H2,1-2H3,(H,42,44)(H,45,46)/b8-6-,14-12-,24-21-
InChIKeyCKRMCVMUVOJDEC-XGHZNUEXSA-N
MW713.04 g/mol
LogP10.78
Rot. Bonds37

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

2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate (PubChem CID 165196393) has the molecular formula C40H77N2O6P and a molecular weight of 713.04 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
PubChem CID165196393
Molecular FormulaC40H77N2O6P
Molecular Weight713.04 g/mol
Exact Mass712.55
IUPAC Name2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H77N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-41)42-40(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h6,8,12,14,21,24,38-39,43H,3-5,7,9-11,13,15-20,22-23,25-37,41H2,1-2H3,(H,42,44)(H,45,46)/b8-6-,14-12-,24-21-
InChIKeyCKRMCVMUVOJDEC-XGHZNUEXSA-N
XLogP10.78
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.04
LogP ≤ 510.78
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)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyoctadecyl] hydrogen phosphate
CID 165223807
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-[[(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-[[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]amino]hexadecyl] hydrogen phosphate
CID 165181665
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tricosyl] hydrogen phosphate
CID 165203745
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]henicosyl] hydrogen phosphate
CID 165274941

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate (CID 165196393) is 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate?
The InChIKey is CKRMCVMUVOJDEC-XGHZNUEXSA-N. The full InChI is InChI=1S/C40H77N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-41)42-40(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h6,8,12,14,21,24,38-39,43H,3-5,7,9-11,13,15-20,22-23,25-37,41H2,1-2H3,(H,42,44)(H,45,46)/b8-6-,14-12-,24-21-.
What are the key properties of 2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate?
2-aminoethyl [2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxydocosyl] hydrogen phosphate has a molecular weight of 713.04 g/mol, XLogP of 10.78, 37 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-hydroxydocosyl] hydrogen phosphate is sourced from PubChem (CID 165196393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).