1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium

C25H53NO3P+ — CID 91569615

IUPAC1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC=COP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C25H52NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-30(27,28)25(7-2)26(3,4)5/h23-25H,6-22H2,1-5H3/p+1
InChIKeyNBTJJOAOPXAGBK-UHFFFAOYSA-O
MW446.68 g/mol
LogP8.41
Rot. Bonds21

About 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium

1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium (PubChem CID 91569615) has the molecular formula C25H53NO3P+ and a molecular weight of 446.68 g/mol. Its IUPAC name is 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium
PubChem CID91569615
Molecular FormulaC25H53NO3P+
Molecular Weight446.68 g/mol
Exact Mass446.38
IUPAC Name1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC=COP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C25H52NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-30(27,28)25(7-2)26(3,4)5/h23-25H,6-22H2,1-5H3/p+1
InChIKeyNBTJJOAOPXAGBK-UHFFFAOYSA-O
XLogP8.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
CID 90859391
1-[hydroxy(icos-4-enoxy)phosphoryl]propyl-trimethylazanium
CID 91148940
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
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061736
1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium
CID 90734113

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium?
The IUPAC name of 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium (CID 91569615) is 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium?
The canonical SMILES for 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium is CCCCCCCCCCCCCCCCCC=COP(=O)(O)C(CC)[N+](C)(C)C.
What is the InChIKey of 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium?
The InChIKey is NBTJJOAOPXAGBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H52NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-30(27,28)25(7-2)26(3,4)5/h23-25H,6-22H2,1-5H3/p+1.
What are the key properties of 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium?
1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium has a molecular weight of 446.68 g/mol, XLogP of 8.41, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 91569615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).