2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H57NO7P+ — CID 14233284

IUPAC2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(OC(C)=O)C(C)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H56NO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(34-26(3)29)25(2)35-36(30,31)33-23-21-28(4,5)6/h25,27H,7-24H2,1-6H3/p+1
InChIKeyBSTRQKNRIZOUEG-UHFFFAOYSA-O
MW538.73 g/mol
LogP6.64
Rot. Bonds25

About 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 14233284) has the molecular formula C27H57NO7P+ and a molecular weight of 538.73 g/mol. Its IUPAC name is 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID14233284
Molecular FormulaC27H57NO7P+
Molecular Weight538.73 g/mol
Exact Mass538.39
IUPAC Name2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(OC(C)=O)C(C)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H56NO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(34-26(3)29)25(2)35-36(30,31)33-23-21-28(4,5)6/h25,27H,7-24H2,1-6H3/p+1
InChIKeyBSTRQKNRIZOUEG-UHFFFAOYSA-O
XLogP6.64
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 56.64
H-Bond Donors ≤ 51
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-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 21242383
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102014690
2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
2-[hydroxy-(3-pentadecoxy-2-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165337551
2-[(2-heptacosanoyloxy-3-nonadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165254144
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 14233284) is 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(OC(C)=O)C(C)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BSTRQKNRIZOUEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H56NO7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-27(34-26(3)29)25(2)35-36(30,31)33-23-21-28(4,5)6/h25,27H,7-24H2,1-6H3/p+1.
What are the key properties of 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 538.73 g/mol, XLogP of 6.64, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 14233284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).