trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium

C26H52NO7+ — CID 175686072

IUPACtrimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium
SMILESCCCCCCCCCCCCCC(=O)OCC1OC(OCCC[N+](C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C26H52NO7/c1-5-6-7-8-9-10-11-12-13-14-15-17-22(28)33-20-21-23(29)24(30)25(31)26(34-21)32-19-16-18-27(2,3)4/h21,23-26,29-31H,5-20H2,1-4H3/q+1
InChIKeyRZASNGCCNDABPF-UHFFFAOYSA-N
MW490.70 g/mol
LogP3.15
Rot. Bonds19

About trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium

trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium (PubChem CID 175686072) has the molecular formula C26H52NO7+ and a molecular weight of 490.70 g/mol. Its IUPAC name is trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium
PubChem CID175686072
Molecular FormulaC26H52NO7+
Molecular Weight490.70 g/mol
Exact Mass490.37
IUPAC Nametrimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium
SMILESCCCCCCCCCCCCCC(=O)OCC1OC(OCCC[N+](C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C26H52NO7/c1-5-6-7-8-9-10-11-12-13-14-15-17-22(28)33-20-21-23(29)24(30)25(31)26(34-21)32-19-16-18-27(2,3)4/h21,23-26,29-31H,5-20H2,1-4H3/q+1
InChIKeyRZASNGCCNDABPF-UHFFFAOYSA-N
XLogP3.15
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 71716025
3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 175686226
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate
CID 139759061
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
(2R)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(octanoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoic acid
CID 126843496
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium?
The IUPAC name of trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium (CID 175686072) is trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium.
What is the SMILES notation for trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium?
The canonical SMILES for trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium is CCCCCCCCCCCCCC(=O)OCC1OC(OCCC[N+](C)(C)C)C(O)C(O)C1O.
What is the InChIKey of trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium?
The InChIKey is RZASNGCCNDABPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52NO7/c1-5-6-7-8-9-10-11-12-13-14-15-17-22(28)33-20-21-23(29)24(30)25(31)26(34-21)32-19-16-18-27(2,3)4/h21,23-26,29-31H,5-20H2,1-4H3/q+1.
What are the key properties of trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium?
trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium has a molecular weight of 490.70 g/mol, XLogP of 3.15, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium is sourced from PubChem (CID 175686072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).