2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride

C44H84ClNO6 — CID 10395336

IUPAC2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)CC(O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C44H84NO6.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)50-40-42(38-45(3,4)37-41(47)39-46)51-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,41-42,46-47H,5-18,23-40H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyYRNBMOVBJJSKSF-JDVCJPALSA-M
MW758.61 g/mol
LogP7.95
Rot. Bonds38

About 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride (PubChem CID 10395336) has the molecular formula C44H84ClNO6 and a molecular weight of 758.61 g/mol. Its IUPAC name is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride.

Molecular Properties

Compound Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride
PubChem CID10395336
Molecular FormulaC44H84ClNO6
Molecular Weight758.61 g/mol
Exact Mass757.60
IUPAC Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)CC(O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C44H84NO6.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)50-40-42(38-45(3,4)37-41(47)39-46)51-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,41-42,46-47H,5-18,23-40H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;
InChIKeyYRNBMOVBJJSKSF-JDVCJPALSA-M
XLogP7.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.61
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride with MolForge

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Related Compounds

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477950
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134736164
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (E)-octadec-11-enoate
CID 134746886
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (E)-icos-11-enoate
CID 134726592
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134760304
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
CID 134757492
(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138207911
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940
[1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138167541
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (E)-octadec-11-enoate
CID 134738103
[(2S)-3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 56936300

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride?
The IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride (CID 10395336) is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride.
What is the SMILES notation for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride?
The canonical SMILES for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)CC(O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride?
The InChIKey is YRNBMOVBJJSKSF-JDVCJPALSA-M. The full InChI is InChI=1S/C44H84NO6.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)50-40-42(38-45(3,4)37-41(47)39-46)51-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,41-42,46-47H,5-18,23-40H2,1-4H3;1H/q+1;/p-1/b21-19-,22-20-;.
What are the key properties of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride?
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride has a molecular weight of 758.61 g/mol, XLogP of 7.95, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2,3-dihydroxypropyl)-dimethylazanium chloride is sourced from PubChem (CID 10395336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).