[3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride

C25H52ClNO3 — CID 173393215

IUPAC[3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride
SMILESCCCCCCCCCCCC(=O)OCCC(CO)(CCCCCCCC)NC.Cl
InChIInChI=1S/C25H51NO3.ClH/c1-4-6-8-10-12-13-14-15-17-19-24(28)29-22-21-25(23-27,26-3)20-18-16-11-9-7-5-2;/h26-27H,4-23H2,1-3H3;1H
InChIKeyOWLMWJAIJXZTOU-UHFFFAOYSA-N
MW450.15 g/mol
LogP6.96
Rot. Bonds22

About [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride

[3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride (PubChem CID 173393215) has the molecular formula C25H52ClNO3 and a molecular weight of 450.15 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride
PubChem CID173393215
Molecular FormulaC25H52ClNO3
Molecular Weight450.15 g/mol
Exact Mass449.36
IUPAC Name[3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride
SMILESCCCCCCCCCCCC(=O)OCCC(CO)(CCCCCCCC)NC.Cl
InChIInChI=1S/C25H51NO3.ClH/c1-4-6-8-10-12-13-14-15-17-19-24(28)29-22-21-25(23-27,26-3)20-18-16-11-9-7-5-2;/h26-27H,4-23H2,1-3H3;1H
InChIKeyOWLMWJAIJXZTOU-UHFFFAOYSA-N
XLogP6.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.15
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(hydroxymethyl)-3-(methylamino)-5-octadecanoyloxypentyl] octadecanoate
CID 87103074
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
CID 87416131
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
(3-methyl-3-sulfanylbutyl) decanoate
CID 57329141
decyl 6,6-dimethylheptanoate
CID 141285002
octadecyl octanoate;octyl octanoate
CID 161346280
decyl decanoate
CID 158095494
dinonyl decanedioate
CID 20075
7-O-hexadecyl 1-O-octyl heptanedioate
CID 91718441

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride?
The IUPAC name of [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride (CID 173393215) is [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride.
What is the SMILES notation for [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride?
The canonical SMILES for [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride is CCCCCCCCCCCC(=O)OCCC(CO)(CCCCCCCC)NC.Cl.
What is the InChIKey of [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride?
The InChIKey is OWLMWJAIJXZTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO3.ClH/c1-4-6-8-10-12-13-14-15-17-19-24(28)29-22-21-25(23-27,26-3)20-18-16-11-9-7-5-2;/h26-27H,4-23H2,1-3H3;1H.
What are the key properties of [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride?
[3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride has a molecular weight of 450.15 g/mol, XLogP of 6.96, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-(methylamino)undecyl] dodecanoate;hydrochloride is sourced from PubChem (CID 173393215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).