[(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C27H54NO8P — CID 163360586

IUPAC[(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC
InChIInChI=1S/C27H54NO8P/c1-6-8-10-12-14-16-17-19-26(29)33-23-25(36-27(30)20-18-15-13-11-9-7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1
InChIKeyLVYXXJCETQJDMS-RUZDIDTESA-N
MW551.70 g/mol
LogP5.54
Rot. Bonds25

About [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 163360586) has the molecular formula C27H54NO8P and a molecular weight of 551.70 g/mol. Its IUPAC name is [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID163360586
Molecular FormulaC27H54NO8P
Molecular Weight551.70 g/mol
Exact Mass551.36
IUPAC Name[(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC
InChIInChI=1S/C27H54NO8P/c1-6-8-10-12-14-16-17-19-26(29)33-23-25(36-27(30)20-18-15-13-11-9-7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1
InChIKeyLVYXXJCETQJDMS-RUZDIDTESA-N
XLogP5.54
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 163360586) is [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC.
What is the InChIKey of [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LVYXXJCETQJDMS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H54NO8P/c1-6-8-10-12-14-16-17-19-26(29)33-23-25(36-27(30)20-18-15-13-11-9-7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1.
What are the key properties of [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 551.70 g/mol, XLogP of 5.54, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 163360586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).