[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium

C42H85NO8P+ — CID 175708871

IUPAC[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(46)50-39(37-44)38-49-52(47,48)51-41(36-43(3,4)5)40(45)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39,41,44H,6-38H2,1-5H3/p+1/t39-,41?/m1/s1
InChIKeyMCYKZNKUIJBDHO-ONNHGCMESA-O
MW763.11 g/mol
LogP11.41
Rot. Bonds40

About [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium

[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium (PubChem CID 175708871) has the molecular formula C42H85NO8P+ and a molecular weight of 763.11 g/mol. Its IUPAC name is [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium
PubChem CID175708871
Molecular FormulaC42H85NO8P+
Molecular Weight763.11 g/mol
Exact Mass762.60
IUPAC Name[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(46)50-39(37-44)38-49-52(47,48)51-41(36-43(3,4)5)40(45)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39,41,44H,6-38H2,1-5H3/p+1/t39-,41?/m1/s1
InChIKeyMCYKZNKUIJBDHO-ONNHGCMESA-O
XLogP11.41
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.11
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 175708882
[2-[hydroxy-[(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxy-3-oxoicosyl]-trimethylazanium
CID 175708873
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 122371171
[1-[(2-heptadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] henicosanoate
CID 138238203
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615

Frequently Asked Questions

What is the IUPAC name of [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium?
The IUPAC name of [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium (CID 175708871) is [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium.
What is the SMILES notation for [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium?
The canonical SMILES for [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium?
The InChIKey is MCYKZNKUIJBDHO-ONNHGCMESA-O. The full InChI is InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(46)50-39(37-44)38-49-52(47,48)51-41(36-43(3,4)5)40(45)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39,41,44H,6-38H2,1-5H3/p+1/t39-,41?/m1/s1.
What are the key properties of [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium?
[2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium has a molecular weight of 763.11 g/mol, XLogP of 11.41, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hydroxy-[(2R)-3-hydroxy-2-octadecanoyloxypropoxy]phosphoryl]oxy-3-oxooctadecyl]-trimethylazanium is sourced from PubChem (CID 175708871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).