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

C27H57NO6P+ — CID 21242383

IUPAC2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(OC(C)=O)C(C)OP(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H57NO6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-27(33-26(3)29)25(2)34-35(30)32-23-21-28(4,5)6/h25,27,30H,7-24H2,1-6H3/q+1
InChIKeyDVCPMVQQYNMZEQ-UHFFFAOYSA-N
MW522.73 g/mol
LogP6.76
Rot. Bonds25

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

2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium (PubChem CID 21242383) has the molecular formula C27H57NO6P+ and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium
PubChem CID21242383
Molecular FormulaC27H57NO6P+
Molecular Weight522.73 g/mol
Exact Mass522.39
IUPAC Name2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(OC(C)=O)C(C)OP(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H57NO6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-27(33-26(3)29)25(2)34-35(30)32-23-21-28(4,5)6/h25,27,30H,7-24H2,1-6H3/q+1
InChIKeyDVCPMVQQYNMZEQ-UHFFFAOYSA-N
XLogP6.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.76
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-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 14233284
2-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium
CID 19890571
2-[(4-hexadecoxy-2-hydroxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19866548
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
1-pentoxypropan-2-yl acetate
CID 87356806
phosphorous acid;trimethyl(2-octadecoxyethyl)azanium
CID 174575298
2-[[2-acetyloxy-3-(5-dodecoxynaphthalen-1-yl)oxypropoxy]-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19868584
[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
CID 14017032
[3-carboxy-2-[hydroxy(8-pentoxyoctoxy)phosphanyl]oxypropyl]-trimethylazanium
CID 173331974
2-[[(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122391233
2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19866536
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium (CID 21242383) is 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(OC(C)=O)C(C)OP(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium?
The InChIKey is DVCPMVQQYNMZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-27(33-26(3)29)25(2)34-35(30)32-23-21-28(4,5)6/h25,27,30H,7-24H2,1-6H3/q+1.
What are the key properties of 2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium?
2-[(3-acetyloxy-4-hexadecoxybutan-2-yl)oxy-hydroxyphosphanyl]oxyethyl-trimethylazanium has a molecular weight of 522.73 g/mol, XLogP of 6.76, 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-hydroxyphosphanyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 21242383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).