3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium

C27H59NO4P+ — CID 132602463

IUPAC3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CCP(=O)(O)CCC[N+](C)(C)C)OC
InChIInChI=1S/C27H58NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32-26-27(31-5)21-25-33(29,30)24-20-22-28(2,3)4/h27H,6-26H2,1-5H3/p+1
InChIKeyMYICACCWLXSGIF-UHFFFAOYSA-O
MW492.75 g/mol
LogP7.26
Rot. Bonds25

About 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium

3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium (PubChem CID 132602463) has the molecular formula C27H59NO4P+ and a molecular weight of 492.75 g/mol. Its IUPAC name is 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
PubChem CID132602463
Molecular FormulaC27H59NO4P+
Molecular Weight492.75 g/mol
Exact Mass492.42
IUPAC Name3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(CCP(=O)(O)CCC[N+](C)(C)C)OC
InChIInChI=1S/C27H58NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32-26-27(31-5)21-25-33(29,30)24-20-22-28(2,3)4/h27H,6-26H2,1-5H3/p+1
InChIKeyMYICACCWLXSGIF-UHFFFAOYSA-O
XLogP7.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 88685870
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
(2-methoxy-3-octadecoxypropoxy)-[3-(trimethylazaniumyl)propyl]phosphinate
CID 172821649
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 54309775

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium?
The IUPAC name of 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium (CID 132602463) is 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium?
The canonical SMILES for 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(CCP(=O)(O)CCC[N+](C)(C)C)OC.
What is the InChIKey of 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium?
The InChIKey is MYICACCWLXSGIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H58NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-32-26-27(31-5)21-25-33(29,30)24-20-22-28(2,3)4/h27H,6-26H2,1-5H3/p+1.
What are the key properties of 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium?
3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium has a molecular weight of 492.75 g/mol, XLogP of 7.26, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hexadecoxy-3-methoxybutyl)-hydroxyphosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 132602463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).