(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide

C25H50BrNO6 — CID 67281581

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide (PubChem CID 67281581) has the molecular formula C25H50BrNO6 and a molecular weight of 540.58 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide.

Molecular Properties

• Compound Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide
• PubChem CID: 67281581
• Molecular Formula: C25H50BrNO6
• Molecular Weight: 540.58 g/mol
• Exact Mass: 539.28
• IUPAC Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Br-]
• InChI: InChI=1S/C19H42N.C6H8O6.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-1-2(8)5-3(9)4(10)6(11)12-5;/h5-19H2,1-4H3;2,5,7-10H,1H2;1H/q+1;;/p-1/t;2-,5+;/m.0./s1
• InChIKey: JPKYVGWUOIYCDN-OHNFFSBGSA-M
• XLogP: 1.77
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide?

The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide (CID 67281581) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide.

What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide?

The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide is CCCCCCCCCCCCCCCC[N+](C)(C)C.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Br-].

What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide?

The InChIKey is JPKYVGWUOIYCDN-OHNFFSBGSA-M. The full InChI is InChI=1S/C19H42N.C6H8O6.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;7-1-2(8)5-3(9)4(10)6(11)12-5;/h5-19H2,1-4H3;2,5,7-10H,1H2;1H/q+1;;/p-1/t;2-,5+;/m.0./s1.

What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide?

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide has a molecular weight of 540.58 g/mol, XLogP of 1.77, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hexadecyl(trimethyl)azanium;bromide is sourced from PubChem (CID 67281581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).