Carboxy-N,N,N-Trimethylmethanaminium 3,7,12-Trioxocholan-24-Oate
[CAS# 18434-76-9]

Identification

• Name: Carboxy-N,N,N-Trimethylmethanaminium 3,7,12-Trioxocholan-24-Oate
• Synonyms: (carboxymethyl)trimethylammonium 3,7,12-trioxocholan-24-oate
• Molecular Formula: C₂₉H₄₅NO₇
• Molecular Weight: 519.67
• CAS Registry Number: 18434-76-9
• EINECS: 242-312-1
• SMILES: C[N+](C)(C)CC(O)=O.[O-]C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)CC1CC(=O)CC[C@]1(C)[C@H]4CC(=O)[C@]23C
• InChI: 1S/C24H34O5.C5H11NO2/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;1-6(2,3)4-5(7)8/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);4H2,1-3H3/t13-,14?,16-,17+,18+,22+,23+,24-;/m1./s1
• InChIKey: YNVSAIFCSHZUCV-PCUWZHPXSA-N

Properties

• Refractive index: (Cal.)