3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium

C24H48NO7+ — CID 175686226

IUPAC3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)OCC1OC(OCCC[N+](C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C24H48NO7/c1-5-6-7-8-9-10-11-12-13-15-20(26)31-18-19-21(27)22(28)23(29)24(32-19)30-17-14-16-25(2,3)4/h19,21-24,27-29H,5-18H2,1-4H3/q+1
InChIKeyCTBHPYBEPFYJIH-UHFFFAOYSA-N
MW462.65 g/mol
LogP2.37
Rot. Bonds17

About 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium

3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium (PubChem CID 175686226) has the molecular formula C24H48NO7+ and a molecular weight of 462.65 g/mol. Its IUPAC name is 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
PubChem CID175686226
Molecular FormulaC24H48NO7+
Molecular Weight462.65 g/mol
Exact Mass462.34
IUPAC Name3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)OCC1OC(OCCC[N+](C)(C)C)C(O)C(O)C1O
InChIInChI=1S/C24H48NO7/c1-5-6-7-8-9-10-11-12-13-15-20(26)31-18-19-21(27)22(28)23(29)24(32-19)30-17-14-16-25(2,3)4/h19,21-24,27-29H,5-18H2,1-4H3/q+1
InChIKeyCTBHPYBEPFYJIH-UHFFFAOYSA-N
XLogP2.37
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 52.37
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

trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium
CID 175686072
3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 71716025
[(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 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium (CID 175686226) is 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium is CCCCCCCCCCCC(=O)OCC1OC(OCCC[N+](C)(C)C)C(O)C(O)C1O.
What is the InChIKey of 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium?
The InChIKey is CTBHPYBEPFYJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48NO7/c1-5-6-7-8-9-10-11-12-13-15-20(26)31-18-19-21(27)22(28)23(29)24(32-19)30-17-14-16-25(2,3)4/h19,21-24,27-29H,5-18H2,1-4H3/q+1.
What are the key properties of 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium?
3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium has a molecular weight of 462.65 g/mol, XLogP of 2.37, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium is sourced from PubChem (CID 175686226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).