[2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate

C39H70NO4+ — CID 11274242

IUPAC[2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C[n+]1c(C)cc(C)cc1C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C39H70NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-38(41)43-33-37(32-40-35(4)30-34(3)31-36(40)5)44-39(42)29-27-25-23-21-19-17-15-13-11-9-7-2/h30-31,37H,6-29,32-33H2,1-5H3/q+1
InChIKeyQJJGMUNYXPCOND-UHFFFAOYSA-N
MW616.99 g/mol
LogP10.76
Rot. Bonds29

About [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate

[2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate (PubChem CID 11274242) has the molecular formula C39H70NO4+ and a molecular weight of 616.99 g/mol. Its IUPAC name is [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate.

Molecular Properties

Compound Name[2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate
PubChem CID11274242
Molecular FormulaC39H70NO4+
Molecular Weight616.99 g/mol
Exact Mass616.53
IUPAC Name[2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C[n+]1c(C)cc(C)cc1C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C39H70NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-38(41)43-33-37(32-40-35(4)30-34(3)31-36(40)5)44-39(42)29-27-25-23-21-19-17-15-13-11-9-7-2/h30-31,37H,6-29,32-33H2,1-5H3/q+1
InChIKeyQJJGMUNYXPCOND-UHFFFAOYSA-N
XLogP10.76
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.99
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

[2-octadecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] octadecanoate hexafluorophosphate
CID 11320460
(2-henicosanoyloxy-3-heptadecanoyloxypropyl) nonacosanoate
CID 165212154
[(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 131812265
2,3-di(pentadecanoyloxy)propyl heptatriacontanoate
CID 165304685
[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
CID 131771005
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 56937701
2,3-di(dodecanoyloxy)propyl icosanoate
CID 138287956
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 91865745
[(2R)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] docosanoate
CID 56937977
(2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate
CID 165269696
2,3-di(octanoyloxy)propyl icosanoate
CID 86201000
(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate
CID 165314463

Frequently Asked Questions

What is the IUPAC name of [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate?
The IUPAC name of [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate (CID 11274242) is [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate.
What is the SMILES notation for [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate?
The canonical SMILES for [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(C[n+]1c(C)cc(C)cc1C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate?
The InChIKey is QJJGMUNYXPCOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-38(41)43-33-37(32-40-35(4)30-34(3)31-36(40)5)44-39(42)29-27-25-23-21-19-17-15-13-11-9-7-2/h30-31,37H,6-29,32-33H2,1-5H3/q+1.
What are the key properties of [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate?
[2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate has a molecular weight of 616.99 g/mol, XLogP of 10.76, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tetradecanoyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] tetradecanoate is sourced from PubChem (CID 11274242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).