1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium

C32H65NO7P+ — CID 173048133

IUPAC1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium
SMILESCC([P+](=O)[O-])[N+](C)(C)CCC(O)O.CCCCCCCCC=CCCCCCCCCCCCC(=O)C(C)(O)CO
InChIInChI=1S/C25H48O3.C7H17NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)25(2,28)23-26;1-6(13(11)12)8(2,3)5-4-7(9)10/h10-11,26,28H,3-9,12-23H2,1-2H3;6-7,9-10H,4-5H2,1-3H3/q;+1
InChIKeyXPUBYFFTMNERDS-UHFFFAOYSA-N
MW606.85 g/mol
LogP6.11
Rot. Bonds26

About 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium

1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium (PubChem CID 173048133) has the molecular formula C32H65NO7P+ and a molecular weight of 606.85 g/mol. Its IUPAC name is 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium.

Molecular Properties

Compound Name1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium
PubChem CID173048133
Molecular FormulaC32H65NO7P+
Molecular Weight606.85 g/mol
Exact Mass606.45
IUPAC Name1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium
SMILESCC([P+](=O)[O-])[N+](C)(C)CCC(O)O.CCCCCCCCC=CCCCCCCCCCCCC(=O)C(C)(O)CO
InChIInChI=1S/C25H48O3.C7H17NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)25(2,28)23-26;1-6(13(11)12)8(2,3)5-4-7(9)10/h10-11,26,28H,3-9,12-23H2,1-2H3;6-7,9-10H,4-5H2,1-3H3/q;+1
InChIKeyXPUBYFFTMNERDS-UHFFFAOYSA-N
XLogP6.11
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
trimethyl(1-phosphoicos-4-enyl)azanium
CID 172996340
trimethyl-[(Z)-1-phosphohenicos-5-enyl]azanium
CID 149436280
1,2-dihydroxy-2-(hydroxymethyl)-5-[(Z)-pentadec-6-enyl]henicosane-3,6-dione
CID 139343116
trimethyl-[(Z)-2-phosphopentacos-13-en-3-yl]azanium
CID 154428389
3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]ethyl]-dimethylazanium
CID 152751313
2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium
CID 87205328
(Z)-1,2-dihydroxytetracos-12-en-3-one;trimethyl(1-phosphopropyl)azanium
CID 161125157
sodium;(Z)-octadec-9-enoate;propane-1,2-diol
CID 175149333

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium?
The IUPAC name of 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium (CID 173048133) is 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium.
What is the SMILES notation for 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium?
The canonical SMILES for 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium is CC([P+](=O)[O-])[N+](C)(C)CCC(O)O.CCCCCCCCC=CCCCCCCCCCCCC(=O)C(C)(O)CO.
What is the InChIKey of 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium?
The InChIKey is XPUBYFFTMNERDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3.C7H17NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)25(2,28)23-26;1-6(13(11)12)8(2,3)5-4-7(9)10/h10-11,26,28H,3-9,12-23H2,1-2H3;6-7,9-10H,4-5H2,1-3H3/q;+1.
What are the key properties of 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium?
1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium has a molecular weight of 606.85 g/mol, XLogP of 6.11, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-2-methyltetracos-15-en-3-one;3,3-dihydroxypropyl-dimethyl-(1-phosphoethyl)azanium is sourced from PubChem (CID 173048133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).