[2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate

C28H50NO6P — CID 172847161

IUPAC[2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
SMILESCCCCCCCCCCCCc1ccc(OCC(COP(=O)([O-])CC[N+](C)(C)C)OC(C)=O)cc1
InChIInChI=1S/C28H50NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-26-17-19-27(20-18-26)33-23-28(35-25(2)30)24-34-36(31,32)22-21-29(3,4)5/h17-20,28H,6-16,21-24H2,1-5H3
InChIKeyXOPWIGFRTPTUKM-UHFFFAOYSA-N
MW527.68 g/mol
LogP5.74
Rot. Bonds21

About [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate

[2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate (PubChem CID 172847161) has the molecular formula C28H50NO6P and a molecular weight of 527.68 g/mol. Its IUPAC name is [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate.

Molecular Properties

Compound Name[2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
PubChem CID172847161
Molecular FormulaC28H50NO6P
Molecular Weight527.68 g/mol
Exact Mass527.34
IUPAC Name[2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
SMILESCCCCCCCCCCCCc1ccc(OCC(COP(=O)([O-])CC[N+](C)(C)C)OC(C)=O)cc1
InChIInChI=1S/C28H50NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-26-17-19-27(20-18-26)33-23-28(35-25(2)30)24-34-36(31,32)22-21-29(3,4)5/h17-20,28H,6-16,21-24H2,1-5H3
InChIKeyXOPWIGFRTPTUKM-UHFFFAOYSA-N
XLogP5.74
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 55.74
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

3-[[2-acetyloxy-3-(4-dodecoxyphenyl)propoxy]-hydroxyphosphoryl]-3-(trimethylazaniumyl)propan-1-olate
CID 88671240
2-[[(2R)-2,3-bis[6-(4-hexylphenyl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101175099
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172701031
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
2-(4-octylphenoxy)acetic acid
CID 27145
(4-decylphenyl) acetate
CID 57064765
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate
CID 172781557
[3-(3-ethylpentadecoxy)-2-formyloxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 172828441
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
1,3-bis(4-propylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322515

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate?
The IUPAC name of [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate (CID 172847161) is [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate.
What is the SMILES notation for [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate?
The canonical SMILES for [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate is CCCCCCCCCCCCc1ccc(OCC(COP(=O)([O-])CC[N+](C)(C)C)OC(C)=O)cc1.
What is the InChIKey of [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate?
The InChIKey is XOPWIGFRTPTUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-26-17-19-27(20-18-26)33-23-28(35-25(2)30)24-34-36(31,32)22-21-29(3,4)5/h17-20,28H,6-16,21-24H2,1-5H3.
What are the key properties of [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate?
[2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate has a molecular weight of 527.68 g/mol, XLogP of 5.74, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(4-dodecylphenoxy)propoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate is sourced from PubChem (CID 172847161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).