1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium

C26H53NO3P+ — CID 90734113

IUPAC1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCC=CCCCCC=CCCCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C26H52NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-31(28,29)26(7-2)27(3,4)5/h9-10,15-16,26H,6-8,11-14,17-25H2,1-5H3/p+1
InChIKeyFLUJPEVZPPYZHN-UHFFFAOYSA-O
MW458.69 g/mol
LogP8.22
Rot. Bonds21

About 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium

1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium (PubChem CID 90734113) has the molecular formula C26H53NO3P+ and a molecular weight of 458.69 g/mol. Its IUPAC name is 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium
PubChem CID90734113
Molecular FormulaC26H53NO3P+
Molecular Weight458.69 g/mol
Exact Mass458.38
IUPAC Name1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCC=CCCCCC=CCCCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C26H52NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-31(28,29)26(7-2)27(3,4)5/h9-10,15-16,26H,6-8,11-14,17-25H2,1-5H3/p+1
InChIKeyFLUJPEVZPPYZHN-UHFFFAOYSA-O
XLogP8.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]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

1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061736
1-[hydroxy-[(Z)-tetracos-17-enoxy]phosphoryl]propyl-trimethylazanium
CID 87062221
1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium
CID 90990691
1-[[(Z)-hexadec-7-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87062105
1-[hydroxy(tetracos-14-enoxy)phosphoryl]propyl-trimethylazanium
CID 91458811
1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061827
1-[docosa-10,16-dienoxy(hydroxy)phosphoryl]propyl-trimethylazanium
CID 91390682
1-[hydroxy(icos-4-enoxy)phosphoryl]propyl-trimethylazanium
CID 91148940
1-[hydroxy(tricos-19-enoxy)phosphoryl]butyl-trimethylazanium
CID 91237094
1-[hydroxy-[(Z)-icos-16-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062842
1-[hydroxy-[(Z)-nonadec-15-enoxy]phosphoryl]butyl-trimethylazanium
CID 87061638
1-[hydroxy(nonadec-14-enoxy)phosphoryl]butyl-trimethylazanium
CID 91252074

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium?
The IUPAC name of 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium (CID 90734113) is 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium?
The canonical SMILES for 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium is CCCC=CCCCCC=CCCCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C.
What is the InChIKey of 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium?
The InChIKey is FLUJPEVZPPYZHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H52NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-31(28,29)26(7-2)27(3,4)5/h9-10,15-16,26H,6-8,11-14,17-25H2,1-5H3/p+1.
What are the key properties of 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium?
1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium has a molecular weight of 458.69 g/mol, XLogP of 8.22, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 90734113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).