3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate

C22H45NO3 — CID 162348852

IUPAC3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
SMILESCCCCCCCCCCCCCCCC(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C22H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26,19-21(24)25)20-23(2,3)4/h26H,5-20H2,1-4H3
InChIKeyJHDLSQKYZYULJB-UHFFFAOYSA-N
MW371.61 g/mol
LogP4.05
Rot. Bonds18

About 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate

3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate (PubChem CID 162348852) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate.

Molecular Properties

Compound Name3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
PubChem CID162348852
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Name3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
SMILESCCCCCCCCCCCCCCCC(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C22H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26,19-21(24)25)20-23(2,3)4/h26H,5-20H2,1-4H3
InChIKeyJHDLSQKYZYULJB-UHFFFAOYSA-N
XLogP4.05
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(carboxymethyl)-2-hydroxytridecyl]-trimethylazanium
CID 176905409
5-fluoro-3-hydroxy-3-[(trimethylazaniumyl)methyl]pentanoate
CID 175847755
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
3-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]propanoate
CID 88682120
3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 171779343
4-[(2-ethyl-2-hydroxyhexadecyl)-dimethylazaniumyl]butanoate
CID 88682337
3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate
CID 138373978
[2-(carboxymethyl)-2,5-dihydroxytridecyl]-trimethylazanium
CID 177312184
(E,3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadec-5-enoate
CID 171559208
(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
7-hexylhexadecan-7-ol
CID 141253911

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate?
The IUPAC name of 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate (CID 162348852) is 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate.
What is the SMILES notation for 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate?
The canonical SMILES for 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate is CCCCCCCCCCCCCCCC(O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate?
The InChIKey is JHDLSQKYZYULJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26,19-21(24)25)20-23(2,3)4/h26H,5-20H2,1-4H3.
What are the key properties of 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate?
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate has a molecular weight of 371.61 g/mol, XLogP of 4.05, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate is sourced from PubChem (CID 162348852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).