1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium

C25H53NO3P+ — CID 87062383

IUPAC1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium
SMILESCCCCCCCCCCC/C=C\CCCCCOP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C25H52NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-30(27,28)25(23-7-2)26(3,4)5/h17-18,25H,6-16,19-24H2,1-5H3/p+1/b18-17-
InChIKeySKDVGNLIPSKJJR-ZCXUNETKSA-O
MW446.68 g/mol
LogP8.06
Rot. Bonds21

About 1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium

1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium (PubChem CID 87062383) has the molecular formula C25H53NO3P+ and a molecular weight of 446.68 g/mol. Its IUPAC name is 1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium.

Molecular Properties

Compound Name1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium
PubChem CID87062383
Molecular FormulaC25H53NO3P+
Molecular Weight446.68 g/mol
Exact Mass446.38
IUPAC Name1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium
SMILESCCCCCCCCCCC/C=C\CCCCCOP(=O)(O)C(CCC)[N+](C)(C)C
InChIInChI=1S/C25H52NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-30(27,28)25(23-7-2)26(3,4)5/h17-18,25H,6-16,19-24H2,1-5H3/p+1/b18-17-
InChIKeySKDVGNLIPSKJJR-ZCXUNETKSA-O
XLogP8.06
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 ≤ 58.06
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)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062871
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)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium?
The IUPAC name of 1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium (CID 87062383) is 1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium.
What is the SMILES notation for 1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium?
The canonical SMILES for 1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium is CCCCCCCCCCC/C=C\CCCCCOP(=O)(O)C(CCC)[N+](C)(C)C.
What is the InChIKey of 1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium?
The InChIKey is SKDVGNLIPSKJJR-ZCXUNETKSA-O. The full InChI is InChI=1S/C25H52NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-30(27,28)25(23-7-2)26(3,4)5/h17-18,25H,6-16,19-24H2,1-5H3/p+1/b18-17-.
What are the key properties of 1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium?
1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium has a molecular weight of 446.68 g/mol, XLogP of 8.06, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium is sourced from PubChem (CID 87062383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).