(3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium

C25H48NO3+ — CID 90746118

IUPAC(3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium
SMILESCCCCCC=CCC=CCCCCCCCCC(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25(28)29)24(27)22-26(2,3)4/h9-10,12-13,23-24,27H,5-8,11,14-22H2,1-4H3/p+1
InChIKeyKOTDCXOCGBMDNH-UHFFFAOYSA-O
MW410.66 g/mol
LogP5.96
Rot. Bonds19

About (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium

(3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium (PubChem CID 90746118) has the molecular formula C25H48NO3+ and a molecular weight of 410.66 g/mol. Its IUPAC name is (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium
PubChem CID90746118
Molecular FormulaC25H48NO3+
Molecular Weight410.66 g/mol
Exact Mass410.36
IUPAC Name(3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium
SMILESCCCCCC=CCC=CCCCCCCCCC(C(=O)O)C(O)C[N+](C)(C)C
InChIInChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25(28)29)24(27)22-26(2,3)4/h9-10,12-13,23-24,27H,5-8,11,14-22H2,1-4H3/p+1
InChIKeyKOTDCXOCGBMDNH-UHFFFAOYSA-O
XLogP5.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 6912389
[(2R)-3-carboxy-2-[(Z)-octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 46907934
[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium
CID 156907996
[(2R)-3-carboxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 6450016
[(2R)-3-carboxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
CID 156908016
3-Hydroxypalmitoleoylcarnitine
CID 71464549
(5Z)-13-carboxytridec-5-enoylcarnitine
CID 71464551
3-Hydroxylinoleoylcarnitine
CID 71464556
(9Z)-3-hydroxyoctadecenoylcarnitine
CID 71464558
[3-carboxy-2-[(E)-tetradec-9-enoyl]oxypropyl]-trimethylazanium
CID 138116408
CID 138149190
CID 138149190
[3-carboxy-2-[(E)-icos-11-enoyl]oxypropyl]-trimethylazanium
CID 138240086

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium (CID 90746118) is (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium is CCCCCC=CCC=CCCCCCCCCC(C(=O)O)C(O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium?
The InChIKey is KOTDCXOCGBMDNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25(28)29)24(27)22-26(2,3)4/h9-10,12-13,23-24,27H,5-8,11,14-22H2,1-4H3/p+1.
What are the key properties of (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium?
(3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium has a molecular weight of 410.66 g/mol, XLogP of 5.96, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium is sourced from PubChem (CID 90746118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).