[3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate

C26H45N2O5+ — CID 22067478

IUPAC[3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
SMILESCCCCCCCCCCCC[n+]1cccc(CNC(=O)OCC(O)COC(=O)C(C)C)c1
InChIInChI=1S/C26H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-16-28-17-14-15-23(19-28)18-27-26(31)33-21-24(29)20-32-25(30)22(2)3/h14-15,17,19,22,24,29H,4-13,16,18,20-21H2,1-3H3/p+1
InChIKeyGNCGIQNFPZQIDM-UHFFFAOYSA-O
MW465.66 g/mol
LogP4.68
Rot. Bonds18

About [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate

[3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate (PubChem CID 22067478) has the molecular formula C26H45N2O5+ and a molecular weight of 465.66 g/mol. Its IUPAC name is [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
PubChem CID22067478
Molecular FormulaC26H45N2O5+
Molecular Weight465.66 g/mol
Exact Mass465.33
IUPAC Name[3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
SMILESCCCCCCCCCCCC[n+]1cccc(CNC(=O)OCC(O)COC(=O)C(C)C)c1
InChIInChI=1S/C26H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-16-28-17-14-15-23(19-28)18-27-26(31)33-21-24(29)20-32-25(30)22(2)3/h14-15,17,19,22,24,29H,4-13,16,18,20-21H2,1-3H3/p+1
InChIKeyGNCGIQNFPZQIDM-UHFFFAOYSA-O
XLogP4.68
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate?
The IUPAC name of [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate (CID 22067478) is [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate.
What is the SMILES notation for [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate?
The canonical SMILES for [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate is CCCCCCCCCCCC[n+]1cccc(CNC(=O)OCC(O)COC(=O)C(C)C)c1.
What is the InChIKey of [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate?
The InChIKey is GNCGIQNFPZQIDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H44N2O5/c1-4-5-6-7-8-9-10-11-12-13-16-28-17-14-15-23(19-28)18-27-26(31)33-21-24(29)20-32-25(30)22(2)3/h14-15,17,19,22,24,29H,4-13,16,18,20-21H2,1-3H3/p+1.
What are the key properties of [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate?
[3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate has a molecular weight of 465.66 g/mol, XLogP of 4.68, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate is sourced from PubChem (CID 22067478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).