1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium

C27H57NO3P+ — CID 87062871

IUPAC1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C27H56NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-32(29,30)27(25-7-2)28(3,4)5/h16-17,27H,6-15,18-26H2,1-5H3/p+1/b17-16-
InChIKeyKGSPHLBUFQFAAI-MSUUIHNZSA-O
MW474.73 g/mol
LogP8.84
Rot. Bonds23

About 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium

1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium (PubChem CID 87062871) has the molecular formula C27H57NO3P+ and a molecular weight of 474.73 g/mol. Its IUPAC name is 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium.

Molecular Properties

Compound Name1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium
PubChem CID87062871
Molecular FormulaC27H57NO3P+
Molecular Weight474.73 g/mol
Exact Mass474.41
IUPAC Name1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium
SMILESCCCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C27H56NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-32(29,30)27(25-7-2)28(3,4)5/h16-17,27H,6-15,18-26H2,1-5H3/p+1/b17-16-
InChIKeyKGSPHLBUFQFAAI-MSUUIHNZSA-O
XLogP8.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.84
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'}

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Related Compounds

1-[hydroxy-[(Z)-tricos-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062275
1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062383
1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
CID 91227378
1-[hydroxy-[(Z)-tetracos-8-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062127
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-[(Z)-icos-16-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062842
1-[hydroxy(tricos-19-enoxy)phosphoryl]butyl-trimethylazanium
CID 91237094
1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061827

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium?
The IUPAC name of 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium (CID 87062871) is 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium.
What is the SMILES notation for 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium?
The canonical SMILES for 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)C(CCC)[N+](C)(C)C.
What is the InChIKey of 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium?
The InChIKey is KGSPHLBUFQFAAI-MSUUIHNZSA-O. The full InChI is InChI=1S/C27H56NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-32(29,30)27(25-7-2)28(3,4)5/h16-17,27H,6-15,18-26H2,1-5H3/p+1/b17-16-.
What are the key properties of 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium?
1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium has a molecular weight of 474.73 g/mol, XLogP of 8.84, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium is sourced from PubChem (CID 87062871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).