[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate

C32H58NO6P — CID 172684706

IUPAC[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
SMILESCCCCCCCCCCCCCOc1cccc(CC(COP(=O)([O-])OCCC[N+](C)(C)C)CC(=O)CC)c1
InChIInChI=1S/C32H58NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-23-37-32-21-18-20-29(27-32)25-30(26-31(34)7-2)28-39-40(35,36)38-24-19-22-33(3,4)5/h18,20-21,27,30H,6-17,19,22-26,28H2,1-5H3
InChIKeyAWLUEZDSIQJEOH-UHFFFAOYSA-N
MW583.79 g/mol
LogP7.50
Rot. Bonds26

About [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate

[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate (PubChem CID 172684706) has the molecular formula C32H58NO6P and a molecular weight of 583.79 g/mol. Its IUPAC name is [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate.

Molecular Properties

Compound Name[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
PubChem CID172684706
Molecular FormulaC32H58NO6P
Molecular Weight583.79 g/mol
Exact Mass583.40
IUPAC Name[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
SMILESCCCCCCCCCCCCCOc1cccc(CC(COP(=O)([O-])OCCC[N+](C)(C)C)CC(=O)CC)c1
InChIInChI=1S/C32H58NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-23-37-32-21-18-20-29(27-32)25-30(26-31(34)7-2)28-39-40(35,36)38-24-19-22-33(3,4)5/h18,20-21,27,30H,6-17,19,22-26,28H2,1-5H3
InChIKeyAWLUEZDSIQJEOH-UHFFFAOYSA-N
XLogP7.50
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.79
LogP ≤ 57.50
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate
CID 172740234
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172701031
2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741390
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate
CID 172781557
12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 3038403
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
CID 14017161
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
[3-carboxy-2-[hydroxy-[3-(3-pentoxyphenoxy)propoxy]phosphoryl]oxypropyl]-trimethylazanium
CID 22408078

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate?
The IUPAC name of [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate (CID 172684706) is [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate.
What is the SMILES notation for [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate?
The canonical SMILES for [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate is CCCCCCCCCCCCCOc1cccc(CC(COP(=O)([O-])OCCC[N+](C)(C)C)CC(=O)CC)c1.
What is the InChIKey of [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate?
The InChIKey is AWLUEZDSIQJEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-23-37-32-21-18-20-29(27-32)25-30(26-31(34)7-2)28-39-40(35,36)38-24-19-22-33(3,4)5/h18,20-21,27,30H,6-17,19,22-26,28H2,1-5H3.
What are the key properties of [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate?
[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate has a molecular weight of 583.79 g/mol, XLogP of 7.50, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate is sourced from PubChem (CID 172684706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).