3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate

C43H85NO4 — CID 139894715

IUPAC3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C43H85NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41(45)43(48,39-42(46)47)40-44(2,3)4/h48H,5-40H2,1-4H3
InChIKeyQZCVOXUUVMMPJR-UHFFFAOYSA-N
MW680.16 g/mol
LogP11.42
Rot. Bonds39

About 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate (PubChem CID 139894715) has the molecular formula C43H85NO4 and a molecular weight of 680.16 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate.

Molecular Properties

Compound Name3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
PubChem CID139894715
Molecular FormulaC43H85NO4
Molecular Weight680.16 g/mol
Exact Mass679.65
IUPAC Name3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C43H85NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41(45)43(48,39-42(46)47)40-44(2,3)4/h48H,5-40H2,1-4H3
InChIKeyQZCVOXUUVMMPJR-UHFFFAOYSA-N
XLogP11.42
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.16
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate 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

3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate
CID 138373978
4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate
CID 139920215
(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
CID 145391111
3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate
CID 176892366
(E,3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadec-5-enoate
CID 171559208
3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 171779343
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride
CID 157226542

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate?
The IUPAC name of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate (CID 139894715) is 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate.
What is the SMILES notation for 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate?
The canonical SMILES for 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate?
The InChIKey is QZCVOXUUVMMPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41(45)43(48,39-42(46)47)40-44(2,3)4/h48H,5-40H2,1-4H3.
What are the key properties of 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate?
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate has a molecular weight of 680.16 g/mol, XLogP of 11.42, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate is sourced from PubChem (CID 139894715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).