[2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate

C32H58NO6P — CID 172781557

IUPAC[2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCOc1ccc(CCCC(COP(=O)([O-])OCC[N+](C)(C)CC)CC(C)=O)cc1
InChIInChI=1S/C32H58NO6P/c1-6-8-9-10-11-12-13-14-15-16-25-37-32-22-20-30(21-23-32)18-17-19-31(27-29(3)34)28-39-40(35,36)38-26-24-33(4,5)7-2/h20-23,31H,6-19,24-28H2,1-5H3
InChIKeyOIFGCTHXVKRHBB-UHFFFAOYSA-N
MW583.79 g/mol
LogP7.50
Rot. Bonds26

About [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate

[2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate (PubChem CID 172781557) has the molecular formula C32H58NO6P and a molecular weight of 583.79 g/mol. Its IUPAC name is [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate.

Molecular Properties

Compound Name[2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate
PubChem CID172781557
Molecular FormulaC32H58NO6P
Molecular Weight583.79 g/mol
Exact Mass583.40
IUPAC Name[2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate
SMILESCCCCCCCCCCCCOc1ccc(CCCC(COP(=O)([O-])OCC[N+](C)(C)CC)CC(C)=O)cc1
InChIInChI=1S/C32H58NO6P/c1-6-8-9-10-11-12-13-14-15-16-25-37-32-22-20-30(21-23-32)18-17-19-31(27-29(3)34)28-39-40(35,36)38-26-24-33(4,5)7-2/h20-23,31H,6-19,24-28H2,1-5H3
InChIKeyOIFGCTHXVKRHBB-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

[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172701031
4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate
CID 172740234
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
CID 172684706
2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691917
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691859
decyl-ethyl-dimethylazanium;4-hexoxybenzoate
CID 162085634
3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium
CID 71128752
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389
[2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 172847161

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate?
The IUPAC name of [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate (CID 172781557) is [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate.
What is the SMILES notation for [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate?
The canonical SMILES for [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate is CCCCCCCCCCCCOc1ccc(CCCC(COP(=O)([O-])OCC[N+](C)(C)CC)CC(C)=O)cc1.
What is the InChIKey of [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate?
The InChIKey is OIFGCTHXVKRHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58NO6P/c1-6-8-9-10-11-12-13-14-15-16-25-37-32-22-20-30(21-23-32)18-17-19-31(27-29(3)34)28-39-40(35,36)38-26-24-33(4,5)7-2/h20-23,31H,6-19,24-28H2,1-5H3.
What are the key properties of [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate?
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl 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 [2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate is sourced from PubChem (CID 172781557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).