[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium

C25H48NO5+ — CID 88664300

IUPAC[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCC=CCCCCCO
InChIInChI=1S/C25H47NO5/c1-26(2,3)22-23(21-24(28)29)31-25(30)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-27/h8,10,23,27H,4-7,9,11-22H2,1-3H3/p+1
InChIKeyHSQDYLLVWNEINC-UHFFFAOYSA-O
MW442.66 g/mol
LogP5.09
Rot. Bonds21

About [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium (PubChem CID 88664300) has the molecular formula C25H48NO5+ and a molecular weight of 442.66 g/mol. Its IUPAC name is [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
PubChem CID88664300
Molecular FormulaC25H48NO5+
Molecular Weight442.66 g/mol
Exact Mass442.35
IUPAC Name[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCC=CCCCCCO
InChIInChI=1S/C25H47NO5/c1-26(2,3)22-23(21-24(28)29)31-25(30)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-27/h8,10,23,27H,4-7,9,11-22H2,1-3H3/p+1
InChIKeyHSQDYLLVWNEINC-UHFFFAOYSA-O
XLogP5.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 55.09
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'}

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Related Compounds

[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
(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-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 130276205
[3-carboxy-2-[(6E,10E,14E)-hexadeca-6,10,14-trienoyl]oxypropyl]-trimethylazanium
CID 156962302
[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
CID 121454205
[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium
CID 156962097
[3-carboxy-2-[(6E,9E,12E,15E,18E,21E)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl]-trimethylazanium
CID 156962548
[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
CID 138153222

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium (CID 88664300) is [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCCCCCC=CCCCCCO.
What is the InChIKey of [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium?
The InChIKey is HSQDYLLVWNEINC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H47NO5/c1-26(2,3)22-23(21-24(28)29)31-25(30)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-27/h8,10,23,27H,4-7,9,11-22H2,1-3H3/p+1.
What are the key properties of [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium has a molecular weight of 442.66 g/mol, XLogP of 5.09, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 88664300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).