[3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium

C25H44NO5+ — CID 156962405

IUPAC[3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium
SMILESCC(O)/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C25H43NO5/c1-22(27)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h5-6,10,12,16,18,22-23,27H,7-9,11,13-15,17,19-21H2,1-4H3/p+1/b6-5+,12-10+,18-16+
InChIKeyLMRYSCXZPRJPMO-AFAKWXAZSA-O
MW438.63 g/mol
LogP4.64
Rot. Bonds18

About [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium (PubChem CID 156962405) has the molecular formula C25H44NO5+ and a molecular weight of 438.63 g/mol. Its IUPAC name is [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium
PubChem CID156962405
Molecular FormulaC25H44NO5+
Molecular Weight438.63 g/mol
Exact Mass438.32
IUPAC Name[3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium
SMILESCC(O)/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C25H43NO5/c1-22(27)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h5-6,10,12,16,18,22-23,27H,7-9,11,13-15,17,19-21H2,1-4H3/p+1/b6-5+,12-10+,18-16+
InChIKeyLMRYSCXZPRJPMO-AFAKWXAZSA-O
XLogP4.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962548
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
CID 88664300
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[(5E,8E,11Z,14Z,17E,20E,23E)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropyl]-trimethylazanium
CID 138284223
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 169443035
[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
CID 121454205

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium (CID 156962405) is [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium is CC(O)/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium?
The InChIKey is LMRYSCXZPRJPMO-AFAKWXAZSA-O. The full InChI is InChI=1S/C25H43NO5/c1-22(27)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-25(30)31-23(20-24(28)29)21-26(2,3)4/h5-6,10,12,16,18,22-23,27H,7-9,11,13-15,17,19-21H2,1-4H3/p+1/b6-5+,12-10+,18-16+.
What are the key properties of [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium has a molecular weight of 438.63 g/mol, XLogP of 4.64, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(9E,12E,15E)-17-hydroxyoctadeca-9,12,15-trienoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).