2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate

C44H81N2O6P — CID 165181702

IUPAC2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCC
InChIInChI=1S/C44H81N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,22-23,27,29,35,37,42-43,47H,3-9,11,13-15,17,19-21,24-26,28,30-34,36,38-41,45H2,1-2H3,(H,46,48)(H,49,50)/b12-10-,18-16-,23-22+,29-27+,37-35+
InChIKeyADYQRTCCHMBAIL-ASNVWEQRSA-N
MW765.11 g/mol
LogP11.89
Rot. Bonds39

About 2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165181702) has the molecular formula C44H81N2O6P and a molecular weight of 765.11 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
PubChem CID165181702
Molecular FormulaC44H81N2O6P
Molecular Weight765.11 g/mol
Exact Mass764.58
IUPAC Name2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCC
InChIInChI=1S/C44H81N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,22-23,27,29,35,37,42-43,47H,3-9,11,13-15,17,19-21,24-26,28,30-34,36,38-41,45H2,1-2H3,(H,46,48)(H,49,50)/b12-10-,18-16-,23-22+,29-27+,37-35+
InChIKeyADYQRTCCHMBAIL-ASNVWEQRSA-N
XLogP11.89
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.11
LogP ≤ 511.89
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 [(4E,8E,12E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyheptadeca-4,8,12-trienyl] hydrogen phosphate
CID 165299852
2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxyoctadeca-4,8-dienyl] hydrogen phosphate
CID 165281355
2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxynonadeca-4,8-dienyl] hydrogen phosphate
CID 165319509
2-aminoethyl [(4E,8E,12E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyoctadeca-4,8,12-trienyl] hydrogen phosphate
CID 165241037
2-aminoethyl [(4E,8E)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
CID 165195422
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonadeca-4,8-dienyl] hydrogen phosphate
CID 165317726
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)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165311276
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]pentacosa-4,8-dienyl] hydrogen phosphate
CID 165230106
2-aminoethyl [(4E,8E)-2-[[(15Z,18Z)-hexacosa-15,18-dienoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate
CID 165250983
2-aminoethyl [(4E,8E)-2-[[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165256348
2-aminoethyl [(4E,8E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] hydrogen phosphate
CID 165319313

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate (CID 165181702) is 2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate is CCCC/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate?
The InChIKey is ADYQRTCCHMBAIL-ASNVWEQRSA-N. The full InChI is InChI=1S/C44H81N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,22-23,27,29,35,37,42-43,47H,3-9,11,13-15,17,19-21,24-26,28,30-34,36,38-41,45H2,1-2H3,(H,46,48)(H,49,50)/b12-10-,18-16-,23-22+,29-27+,37-35+.
What are the key properties of 2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 765.11 g/mol, XLogP of 11.89, 39 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-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165181702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).