[1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium

C26H50NO6+ — CID 138175540

IUPAC[1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H49NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)33-22-23(28)21-32-20-19-24(26(30)31)27(2,3)4/h10-11,23-24,28H,5-9,12-22H2,1-4H3/p+1/b11-10-
InChIKeyIDIZIPFHKJZRPB-KHPPLWFESA-O
MW472.69 g/mol
LogP4.71
Rot. Bonds22

About [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium (PubChem CID 138175540) has the molecular formula C26H50NO6+ and a molecular weight of 472.69 g/mol. Its IUPAC name is [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
PubChem CID138175540
Molecular FormulaC26H50NO6+
Molecular Weight472.69 g/mol
Exact Mass472.36
IUPAC Name[1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C26H49NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)33-22-23(28)21-32-20-19-24(26(30)31)27(2,3)4/h10-11,23-24,28H,5-9,12-22H2,1-4H3/p+1/b11-10-
InChIKeyIDIZIPFHKJZRPB-KHPPLWFESA-O
XLogP4.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.69
LogP ≤ 54.71
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138155638
[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138148551
[1-carboxy-3-[2-hydroxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
CID 134719034
[1-carboxy-3-(3-hexacosanoyloxy-2-hydroxypropoxy)propyl]-trimethylazanium
CID 133017406
[1-carboxy-3-[3-[(11E,14E,17E,20E,23E)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 134726383
4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134762467
[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 134723159
[1-carboxy-3-[2-[(E)-icos-11-enoyl]oxy-3-[(E)-octadec-11-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 134776910
[3-[2,3-bis[[(E)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
CID 134780494
[1-carboxy-3-[3-[(E)-hexacos-11-enoyl]oxy-2-tridecanoyloxypropoxy]propyl]-trimethylazanium
CID 134762161
[3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
CID 138302281
[1-carboxy-3-[3-[(E)-heptadec-7-enoyl]oxy-2-tetracosanoyloxypropoxy]propyl]-trimethylazanium
CID 134767752

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium (CID 138175540) is [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium is CCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?
The InChIKey is IDIZIPFHKJZRPB-KHPPLWFESA-O. The full InChI is InChI=1S/C26H49NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)33-22-23(28)21-32-20-19-24(26(30)31)27(2,3)4/h10-11,23-24,28H,5-9,12-22H2,1-4H3/p+1/b11-10-.
What are the key properties of [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium has a molecular weight of 472.69 g/mol, XLogP of 4.71, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138175540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).