2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate

C44H87N2O6P — CID 165258099

IUPAC2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-44(48)46-42(41-52-53(49,50)51-40-39-45)43(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43,47H,3-10,12,14-16,18,20-41,45H2,1-2H3,(H,46,48)(H,49,50)/b13-11-,19-17-
InChIKeyMWAFZSCSTCTGSN-OHNCOSGTSA-N
MW771.16 g/mol
LogP12.56
Rot. Bonds42

About 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate

2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate (PubChem CID 165258099) has the molecular formula C44H87N2O6P and a molecular weight of 771.16 g/mol. Its IUPAC name is 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
PubChem CID165258099
Molecular FormulaC44H87N2O6P
Molecular Weight771.16 g/mol
Exact Mass770.63
IUPAC Name2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-44(48)46-42(41-52-53(49,50)51-40-39-45)43(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43,47H,3-10,12,14-16,18,20-41,45H2,1-2H3,(H,46,48)(H,49,50)/b13-11-,19-17-
InChIKeyMWAFZSCSTCTGSN-OHNCOSGTSA-N
XLogP12.56
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.16
LogP ≤ 512.56
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'}

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Related Compounds

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]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-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridecyl] hydrogen phosphate
CID 165259347
2-aminoethyl [3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentadecyl] hydrogen phosphate
CID 165284900
2-aminoethyl [3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]tridecyl] hydrogen phosphate
CID 165255394
2-aminoethyl [2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxyheptadecyl] hydrogen phosphate
CID 165259603
2-aminoethyl [2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxydodecyl] hydrogen phosphate
CID 165205819
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 [2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyicosyl] hydrogen phosphate
CID 165267846
2-aminoethyl [3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]tetracosyl] hydrogen phosphate
CID 165246996

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate (CID 165258099) is 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate?
The InChIKey is MWAFZSCSTCTGSN-OHNCOSGTSA-N. The full InChI is InChI=1S/C44H87N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-44(48)46-42(41-52-53(49,50)51-40-39-45)43(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43,47H,3-10,12,14-16,18,20-41,45H2,1-2H3,(H,46,48)(H,49,50)/b13-11-,19-17-.
What are the key properties of 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate?
2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate has a molecular weight of 771.16 g/mol, XLogP of 12.56, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyicosyl] hydrogen phosphate is sourced from PubChem (CID 165258099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).