[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H95N2O6P — CID 138245702

IUPAC[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h15,17,19,21,46-47,51H,6-14,16,18,20,22-45H2,1-5H3,(H-,49,52,53,54)/b17-15-,21-19-
InChIKeyQNHJMSGYRXMACE-LULCYLHXSA-N
MW827.27 g/mol
LogP13.07
Rot. Bonds44

About [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138245702) has the molecular formula C48H95N2O6P and a molecular weight of 827.27 g/mol. Its IUPAC name is [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138245702
Molecular FormulaC48H95N2O6P
Molecular Weight827.27 g/mol
Exact Mass826.69
IUPAC Name[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h15,17,19,21,46-47,51H,6-14,16,18,20,22-45H2,1-5H3,(H-,49,52,53,54)/b17-15-,21-19-
InChIKeyQNHJMSGYRXMACE-LULCYLHXSA-N
XLogP13.07
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.27
LogP ≤ 513.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138123417
[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138280684
[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138275660
[2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138197903
[(E,2S,3R)-3-hydroxy-2-(nonadecanoylamino)icos-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134758133
[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138121674
[3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138280183
[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)tetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134750202
[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53481362
[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxytetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764456
[3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164505201
[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)pentadec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134761645

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138245702) is [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QNHJMSGYRXMACE-LULCYLHXSA-N. The full InChI is InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-47(51)46(45-56-57(53,54)55-44-43-50(3,4)5)49-48(52)42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h15,17,19,21,46-47,51H,6-14,16,18,20,22-45H2,1-5H3,(H-,49,52,53,54)/b17-15-,21-19-.
What are the key properties of [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 827.27 g/mol, XLogP of 13.07, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]pentacosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138245702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).