4,5-di(tetradecanoyloxy)pentyl-trimethylazanium

C36H72NO4+ — CID 123885816

IUPAC4,5-di(tetradecanoyloxy)pentyl-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OCC(CCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H72NO4/c1-6-8-10-12-14-16-18-20-22-24-26-30-35(38)40-33-34(29-28-32-37(3,4)5)41-36(39)31-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/q+1
InChIKeyMVABKEIMULYRSF-UHFFFAOYSA-N
MW582.98 g/mol
LogP10.33
Rot. Bonds31

About 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium

4,5-di(tetradecanoyloxy)pentyl-trimethylazanium (PubChem CID 123885816) has the molecular formula C36H72NO4+ and a molecular weight of 582.98 g/mol. Its IUPAC name is 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium.

Molecular Properties

Compound Name4,5-di(tetradecanoyloxy)pentyl-trimethylazanium
PubChem CID123885816
Molecular FormulaC36H72NO4+
Molecular Weight582.98 g/mol
Exact Mass582.55
IUPAC Name4,5-di(tetradecanoyloxy)pentyl-trimethylazanium
SMILESCCCCCCCCCCCCCC(=O)OCC(CCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H72NO4/c1-6-8-10-12-14-16-18-20-22-24-26-30-35(38)40-33-34(29-28-32-37(3,4)5)41-36(39)31-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/q+1
InChIKeyMVABKEIMULYRSF-UHFFFAOYSA-N
XLogP10.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.98
LogP ≤ 510.33
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_2', 'substructure': 'N/A'}

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Related Compounds

2-undecanoyloxyhexyl undecanoate
CID 71464932
2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium
CID 58732475
2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxyethyl(trimethyl)azanium;chloride
CID 19763129
2,3-di(hexadecanoyloxy)propyl-trimethylazanium
CID 10232615
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hexatriacontanoate
CID 165269843
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
CID 138163247
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205

Frequently Asked Questions

What is the IUPAC name of 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium?
The IUPAC name of 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium (CID 123885816) is 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium.
What is the SMILES notation for 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium?
The canonical SMILES for 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium is CCCCCCCCCCCCCC(=O)OCC(CCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium?
The InChIKey is MVABKEIMULYRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72NO4/c1-6-8-10-12-14-16-18-20-22-24-26-30-35(38)40-33-34(29-28-32-37(3,4)5)41-36(39)31-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/q+1.
What are the key properties of 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium?
4,5-di(tetradecanoyloxy)pentyl-trimethylazanium has a molecular weight of 582.98 g/mol, XLogP of 10.33, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(tetradecanoyloxy)pentyl-trimethylazanium is sourced from PubChem (CID 123885816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).