(Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium

C30H61NO5P+ — CID 161125157

IUPAC(Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium
SMILESCCC([P+](=O)[O-])[N+](C)(C)C.CCCCCCCCCCC/C=C\CCCCCCCCC(=O)C(O)CO
InChIInChI=1S/C24H46O3.C6H15NO2P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24(27)22-25;1-5-6(10(8)9)7(2,3)4/h12-13,24-25,27H,2-11,14-22H2,1H3;6H,5H2,1-4H3/q;+1/b13-12-;
InChIKeyULLSQFDWZYODLL-USGGBSEESA-N
MW546.79 g/mol
LogP7.04
Rot. Bonds24

About (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium

(Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium (PubChem CID 161125157) has the molecular formula C30H61NO5P+ and a molecular weight of 546.79 g/mol. Its IUPAC name is (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium.

Molecular Properties

Compound Name(Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium
PubChem CID161125157
Molecular FormulaC30H61NO5P+
Molecular Weight546.79 g/mol
Exact Mass546.43
IUPAC Name(Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium
SMILESCCC([P+](=O)[O-])[N+](C)(C)C.CCCCCCCCCCC/C=C\CCCCCCCCC(=O)C(O)CO
InChIInChI=1S/C24H46O3.C6H15NO2P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24(27)22-25;1-5-6(10(8)9)7(2,3)4/h12-13,24-25,27H,2-11,14-22H2,1H3;6H,5H2,1-4H3/q;+1/b13-12-;
InChIKeyULLSQFDWZYODLL-USGGBSEESA-N
XLogP7.04
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 57.04
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)-1,3-dihydroxypentacos-16-en-4-one;trimethyl(1-phosphopentyl)azanium
CID 158085946
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
trimethyl(1-phosphoicos-4-enyl)azanium
CID 172996340
trimethyl-[(Z)-1-phosphohenicos-5-enyl]azanium
CID 149436280
21-hydroxytetraconta-6,9,31,34-tetraen-20-one
CID 123515424
trimethyl(3-phosphohexacos-14-en-4-yl)azanium
CID 173048120
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
1,3-dihydroxypentacos-16-en-4-one;phosphoric acid;dihydrochloride
CID 173048123
[(Z)-2-(2,3-dihydroxypropoxy)-3-oxoicos-11-enyl]-trimethylazanium
CID 174533602
trimethyl-[(Z)-3-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium chloride
CID 141252038
disodium;2,3-dihydroxypropyl (E)-octadec-9-enoate;dioxido(oxo)phosphanium
CID 171377349
disodium;2,3-dihydroxypropyl octadec-9-enoate;dioxido(oxo)phosphanium
CID 57375664

Frequently Asked Questions

What is the IUPAC name of (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium?
The IUPAC name of (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium (CID 161125157) is (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium.
What is the SMILES notation for (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium?
The canonical SMILES for (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium is CCC([P+](=O)[O-])[N+](C)(C)C.CCCCCCCCCCC/C=C\CCCCCCCCC(=O)C(O)CO.
What is the InChIKey of (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium?
The InChIKey is ULLSQFDWZYODLL-USGGBSEESA-N. The full InChI is InChI=1S/C24H46O3.C6H15NO2P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)24(27)22-25;1-5-6(10(8)9)7(2,3)4/h12-13,24-25,27H,2-11,14-22H2,1H3;6H,5H2,1-4H3/q;+1/b13-12-;.
What are the key properties of (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium?
(Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium has a molecular weight of 546.79 g/mol, XLogP of 7.04, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium is sourced from PubChem (CID 161125157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).