1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium

C29H61NO3P+ — CID 90859391

IUPAC1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCC=COP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C29H60NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-33-34(31,32)29(27-7-2)30(3,4)5/h26,28-29H,6-25,27H2,1-5H3/p+1
InChIKeyNGVDAGVCLHLKQI-UHFFFAOYSA-O
MW502.79 g/mol
LogP9.97
Rot. Bonds25

About 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium

1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium (PubChem CID 90859391) has the molecular formula C29H61NO3P+ and a molecular weight of 502.79 g/mol. Its IUPAC name is 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium.

Molecular Properties

Compound Name1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
PubChem CID90859391
Molecular FormulaC29H61NO3P+
Molecular Weight502.79 g/mol
Exact Mass502.44
IUPAC Name1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCC=COP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C29H60NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-33-34(31,32)29(27-7-2)30(3,4)5/h26,28-29H,6-25,27H2,1-5H3/p+1
InChIKeyNGVDAGVCLHLKQI-UHFFFAOYSA-O
XLogP9.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 59.97
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-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium
CID 91569615
1-[hydroxy-[(Z)-tetracos-8-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062127
1-[hydroxy-[(Z)-tricos-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062275
1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062383
1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062871
1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
CID 91227378
1-[hydroxy(nonadec-9-enoxy)phosphoryl]butyl-trimethylazanium
CID 90773672
1-[hydroxy-[(Z)-tetracos-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062757
1-[hydroxy-[(Z)-tricos-5-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062200
1-[hydroxy(nonadec-14-enoxy)phosphoryl]butyl-trimethylazanium
CID 91252074
1-[hydroxy-[(Z)-nonadec-15-enoxy]phosphoryl]butyl-trimethylazanium
CID 87061638
1-[hydroxy(tricos-19-enoxy)phosphoryl]butyl-trimethylazanium
CID 91237094

Frequently Asked Questions

What is the IUPAC name of 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
The IUPAC name of 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium (CID 90859391) is 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium.
What is the SMILES notation for 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
The canonical SMILES for 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCC=COP(=O)(O)C(CCC)[N+](C)(C)C.
What is the InChIKey of 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
The InChIKey is NGVDAGVCLHLKQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H60NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-33-34(31,32)29(27-7-2)30(3,4)5/h26,28-29H,6-25,27H2,1-5H3/p+1.
What are the key properties of 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium?
1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium has a molecular weight of 502.79 g/mol, XLogP of 9.97, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[docos-1-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium is sourced from PubChem (CID 90859391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).