(Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium

C33H67NO5P+ — CID 158085946

IUPAC(Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium
SMILESCCCCC([P+](=O)[O-])[N+](C)(C)C.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)C(O)CCO
InChIInChI=1S/C25H48O3.C8H19NO2P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25(28)22-23-26;1-5-6-7-8(12(10)11)9(2,3)4/h9-10,25-26,28H,2-8,11-23H2,1H3;8H,5-7H2,1-4H3/q;+1/b10-9-;
InChIKeyFNMZPDZZJWSVLQ-KVVVOXFISA-N
MW588.88 g/mol
LogP8.21
Rot. Bonds27

About (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium

(Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium (PubChem CID 158085946) has the molecular formula C33H67NO5P+ and a molecular weight of 588.88 g/mol. Its IUPAC name is (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium.

Molecular Properties

Compound Name(Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium
PubChem CID158085946
Molecular FormulaC33H67NO5P+
Molecular Weight588.88 g/mol
Exact Mass588.48
IUPAC Name(Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium
SMILESCCCCC([P+](=O)[O-])[N+](C)(C)C.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)C(O)CCO
InChIInChI=1S/C25H48O3.C8H19NO2P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25(28)22-23-26;1-5-6-7-8(12(10)11)9(2,3)4/h9-10,25-26,28H,2-8,11-23H2,1H3;8H,5-7H2,1-4H3/q;+1/b10-9-;
InChIKeyFNMZPDZZJWSVLQ-KVVVOXFISA-N
XLogP8.21
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium
CID 161125157
trimethyl-[(Z)-1-phosphohenicos-5-enyl]azanium
CID 149436280
trimethyl(1-phosphoicos-4-enyl)azanium
CID 172996340
1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride
CID 173048123
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
(Z)-1-[2-hydroxy-3-oxo-1-(trimethylazaniumyl)tetradecyl]phosphanylideneoctadec-9-en-1-olate
CID 89397368
trimethyl(3-phosphohexacos-14-en-4-yl)azanium
CID 173048120
1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium
CID 173048133
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(11S)-11-hydroxyicosan-10-one
CID 98053519

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium?
The IUPAC name of (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium (CID 158085946) is (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium.
What is the SMILES notation for (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium?
The canonical SMILES for (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium is CCCCC([P+](=O)[O-])[N+](C)(C)C.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)C(O)CCO.
What is the InChIKey of (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium?
The InChIKey is FNMZPDZZJWSVLQ-KVVVOXFISA-N. The full InChI is InChI=1S/C25H48O3.C8H19NO2P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25(28)22-23-26;1-5-6-7-8(12(10)11)9(2,3)4/h9-10,25-26,28H,2-8,11-23H2,1H3;8H,5-7H2,1-4H3/q;+1/b10-9-;.
What are the key properties of (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium?
(Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium has a molecular weight of 588.88 g/mol, XLogP of 8.21, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium is sourced from PubChem (CID 158085946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).