3-{[4-(1-Pyrenyl)butanoyl]oxy}-4-(trimethylammonio)butanoate
[CAS# 86563-95-3]

Identification

• Name: 3-{[4-(1-Pyrenyl)butanoyl]oxy}-4-(trimethylammonio)butanoate
• Synonyms: (1-Pyrenebutyryl)carnitine; 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxo-4-(1-pyrenyl)butoxy)-, hydroxide, inner salt; 1-Pyrenebutyrylcarnitine
• Molecular Formula: C₂₇H₂₉NO₄
• Molecular Weight: 431.52
• CAS Registry Number: 86563-95-3
• EINECS: 289-248-0
• SMILES: [O-]C(=O)CC(OC(=O)CCCc4ccc2ccc1cccc3c1c2c4cc3)C[N+](C)(C)C
• InChI: 1S/C27H29NO4/c1-28(2,3)17-22(16-24(29)30)32-25(31)9-5-6-18-10-11-21-13-12-19-7-4-8-20-14-15-23(18)27(21)26(19)20/h4,7-8,10-15,22H,5-6,9,16-17H2,1-3H3
• InChIKey: XLZUNRCLJXKEIE-UHFFFAOYSA-N