4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide

C21H38BrNO8 — CID 156904570

IUPAC4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@@H](OCCCC[NH3+])OC[C@@H]1OC(=O)CCC.[Br-]
InChIInChI=1S/C21H37NO8.BrH/c1-4-9-16(23)28-15-14-27-21(26-13-8-7-12-22)20(30-18(25)11-6-3)19(15)29-17(24)10-5-2;/h15,19-21H,4-14,22H2,1-3H3;1H/t15-,19-,20+,21-;/m0./s1
InChIKeyQBKGWXKIDLPDEE-FQHOCNCPSA-N
MW512.44 g/mol
LogP-1.48
Rot. Bonds14

About 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide

4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide (PubChem CID 156904570) has the molecular formula C21H38BrNO8 and a molecular weight of 512.44 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide
PubChem CID156904570
Molecular FormulaC21H38BrNO8
Molecular Weight512.44 g/mol
Exact Mass511.18
IUPAC Name4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@@H](OCCCC[NH3+])OC[C@@H]1OC(=O)CCC.[Br-]
InChIInChI=1S/C21H37NO8.BrH/c1-4-9-16(23)28-15-14-27-21(26-13-8-7-12-22)20(30-18(25)11-6-3)19(15)29-17(24)10-5-2;/h15,19-21H,4-14,22H2,1-3H3;1H/t15-,19-,20+,21-;/m0./s1
InChIKeyQBKGWXKIDLPDEE-FQHOCNCPSA-N
XLogP-1.48
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide?
The IUPAC name of 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide (CID 156904570) is 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide.
What is the SMILES notation for 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide?
The canonical SMILES for 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide is CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@@H](OCCCC[NH3+])OC[C@@H]1OC(=O)CCC.[Br-].
What is the InChIKey of 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide?
The InChIKey is QBKGWXKIDLPDEE-FQHOCNCPSA-N. The full InChI is InChI=1S/C21H37NO8.BrH/c1-4-9-16(23)28-15-14-27-21(26-13-8-7-12-22)20(30-18(25)11-6-3)19(15)29-17(24)10-5-2;/h15,19-21H,4-14,22H2,1-3H3;1H/t15-,19-,20+,21-;/m0./s1.
What are the key properties of 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide?
4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide has a molecular weight of 512.44 g/mol, XLogP of -1.48, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybutylazanium bromide is sourced from PubChem (CID 156904570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).