[3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C29H49N2O11P — CID 23395754

IUPAC[3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H49N2O11P/c1-5-6-7-8-9-10-11-12-21-38-23-27(24-40-43(36,37)39-22-20-31(2,3)4)42-29(33)15-13-14-28(32)41-26-18-16-25(17-19-26)30(34)35/h16-19,27H,5-15,20-24H2,1-4H3
InChIKeyJURLNLWZHHLSTB-UHFFFAOYSA-N
MW632.69 g/mol
LogP4.95
Rot. Bonds25

About [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 23395754) has the molecular formula C29H49N2O11P and a molecular weight of 632.69 g/mol. Its IUPAC name is [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID23395754
Molecular FormulaC29H49N2O11P
Molecular Weight632.69 g/mol
Exact Mass632.31
IUPAC Name[3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H49N2O11P/c1-5-6-7-8-9-10-11-12-21-38-23-27(24-40-43(36,37)39-22-20-31(2,3)4)42-29(33)15-13-14-28(32)41-26-18-16-25(17-19-26)30(34)35/h16-19,27H,5-15,20-24H2,1-4H3
InChIKeyJURLNLWZHHLSTB-UHFFFAOYSA-N
XLogP4.95
TPSA163.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 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

2-[[3-decoxy-2-[3-(4-nitrophenoxy)carbonyloxypropanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59639273
(2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165298477
(2-dodecanoyloxy-3-nonadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165277342
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531
(2-heptadecanoyloxy-3-hexacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165212420
(2-decanoyloxy-3-tetracosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165258515
(3-hexacosoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165222377
(3-pentacosoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165280386
(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165199892

Frequently Asked Questions

What is the IUPAC name of [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 23395754) is [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JURLNLWZHHLSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N2O11P/c1-5-6-7-8-9-10-11-12-21-38-23-27(24-40-43(36,37)39-22-20-31(2,3)4)42-29(33)15-13-14-28(32)41-26-18-16-25(17-19-26)30(34)35/h16-19,27H,5-15,20-24H2,1-4H3.
What are the key properties of [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 632.69 g/mol, XLogP of 4.95, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-decoxy-2-[5-(4-nitrophenoxy)-5-oxopentanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 23395754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).