2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C41H78N2O6P+ — CID 138189154

IUPAC2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCC
InChIInChI=1S/C41H77N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-15-13-11-9-7-2/h14-18,26,32,34,39-40,44H,6-13,19-25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b16-14-,18-17-,26-15+,34-32+
InChIKeyJTPMFFHQBPGQDQ-PMRNYQJOSA-O
MW726.06 g/mol
LogP10.52
Rot. Bonds35

About 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138189154) has the molecular formula C41H78N2O6P+ and a molecular weight of 726.06 g/mol. Its IUPAC name is 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138189154
Molecular FormulaC41H78N2O6P+
Molecular Weight726.06 g/mol
Exact Mass725.56
IUPAC Name2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCC
InChIInChI=1S/C41H77N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-15-13-11-9-7-2/h14-18,26,32,34,39-40,44H,6-13,19-25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b16-14-,18-17-,26-15+,34-32+
InChIKeyJTPMFFHQBPGQDQ-PMRNYQJOSA-O
XLogP10.52
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.06
LogP ≤ 510.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138258802
2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyoctacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138278790
2-[[(E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138127728
2-[[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138168758
2-[[(4E,8E,12E)-2-(dodecanoylamino)-3-hydroxyicosa-4,8,12-trienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138173347
2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138294388
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]nonacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138206454
2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138230945
2-[[(4E,8E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138315972
2-[[(4E,8E)-2-[[(Z)-docos-11-enoyl]amino]-3-hydroxynonadeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138174326
2-[hydroxy-[(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134723792
2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138316174

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138189154) is 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCC.
What is the InChIKey of 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JTPMFFHQBPGQDQ-PMRNYQJOSA-O. The full InChI is InChI=1S/C41H77N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-15-13-11-9-7-2/h14-18,26,32,34,39-40,44H,6-13,19-25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b16-14-,18-17-,26-15+,34-32+.
What are the key properties of 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 726.06 g/mol, XLogP of 10.52, 35 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E,8E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytetradeca-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138189154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).