2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H58N2O5P+ — CID 23313030

IUPAC2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CNc1ccccc1)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C30H57N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-35-28-30(27-31-29-22-19-18-20-23-29)37-38(33,34)36-26-24-32(2,3)4/h18-20,22-23,30-31H,5-17,21,24-28H2,1-4H3/p+1
InChIKeyWKFMDVHEMZVHTB-UHFFFAOYSA-O
MW557.78 g/mol
LogP7.80
Rot. Bonds26

About 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 23313030) has the molecular formula C30H58N2O5P+ and a molecular weight of 557.78 g/mol. Its IUPAC name is 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID23313030
Molecular FormulaC30H58N2O5P+
Molecular Weight557.78 g/mol
Exact Mass557.41
IUPAC Name2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CNc1ccccc1)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C30H57N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-35-28-30(27-31-29-22-19-18-20-23-29)37-38(33,34)36-26-24-32(2,3)4/h18-20,22-23,30-31H,5-17,21,24-28H2,1-4H3/p+1
InChIKeyWKFMDVHEMZVHTB-UHFFFAOYSA-O
XLogP7.80
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313008
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 23313142
[1-hexadecoxy-3-(phenylcarbamoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313019
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191
2-[[(2S)-1-[(5Z,17Z)-docosa-5,17-dienoxy]-3-methoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87063081
2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101270712

Frequently Asked Questions

What is the IUPAC name of 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 23313030) is 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(CNc1ccccc1)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is WKFMDVHEMZVHTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H57N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-35-28-30(27-31-29-22-19-18-20-23-29)37-38(33,34)36-26-24-32(2,3)4/h18-20,22-23,30-31H,5-17,21,24-28H2,1-4H3/p+1.
What are the key properties of 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 557.78 g/mol, XLogP of 7.80, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23313030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).