[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium

C24H46NO6+ — CID 138148551

IUPAC[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C24H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h8-9,21-22,26H,5-7,10-20H2,1-4H3/p+1/b9-8-
InChIKeyDXOSUGMTWIRLER-HJWRWDBZSA-O
MW444.63 g/mol
LogP3.93
Rot. Bonds20

About [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 138148551) has the molecular formula C24H46NO6+ and a molecular weight of 444.63 g/mol. Its IUPAC name is [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
PubChem CID138148551
Molecular FormulaC24H46NO6+
Molecular Weight444.63 g/mol
Exact Mass444.33
IUPAC Name[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C24H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h8-9,21-22,26H,5-7,10-20H2,1-4H3/p+1/b9-8-
InChIKeyDXOSUGMTWIRLER-HJWRWDBZSA-O
XLogP3.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.93
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-[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 138175540
[1-carboxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138155638
[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
[1-carboxy-3-[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-hydroxypropoxy]propyl]-trimethylazanium
CID 134723159
4-[2-hydroxy-3-[(E)-nonadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
CID 134762467
[3-[2,3-bis[[(E)-tridec-8-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
CID 134767172
[1-carboxy-3-[2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138250980
[1-carboxy-3-[3-docosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138220845
[1-carboxy-3-[2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium
CID 134767095
[1-carboxy-3-[3-icosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium
CID 138240975

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
The IUPAC name of [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 138148551) is [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCC/C=C\CCCCCCCC(=O)OCC(O)COCCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
The InChIKey is DXOSUGMTWIRLER-HJWRWDBZSA-O. The full InChI is InChI=1S/C24H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-23(27)31-20-21(26)19-30-18-17-22(24(28)29)25(2,3)4/h8-9,21-22,26H,5-7,10-20H2,1-4H3/p+1/b9-8-.
What are the key properties of [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium?
[1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 444.63 g/mol, XLogP of 3.93, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-3-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138148551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).