Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (5β)-3,7,12-trioxocholan-24-oate (salt)

CAS Registry Number®

4201-78-9

CAS Name

Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (5β)-3,7,12-trioxocholan-24-oate (salt)

Molecular Formula

C24H33O5.C5H14NO

Cite this Page

Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (5β)-3,7,12-trioxocholan-24-oate (salt).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4201-78-9 (retrieved 2024-11-22) (CAS RN: 4201-78-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    196-198 °C

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C24H34O5.C5H14NO/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);7H,4-5H2,1-3H3/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1

InChIKey

InChIKey=GJENXZXAFXDOTP-CAOXKPNISA-M

SMILES

O=C1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC([O-])=O)C)(CC3)[H])C(=O)C[C@@]2([C@]4(C)[C@](C1)(CC(=O)CC4)[H])[H])[H])[H].C([N+](C)(C)C)CO

Canonical SMILES

O=C([O-])CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C21C.OCC[N+](C)(C)C

Other Names for this Substance

  • Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, (5β)-3,7,12-trioxocholan-24-oate (salt)
  • Choline, salt with 3,7,12-trioxo-5β-cholan-24-oic acid (1:1)
  • Choline dehydrocholate
  • Cholan-24-oic acid, 3,7,12-trioxo-, (5β)-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium
  • Biscolan

Deleted or Replaced CAS Registry Numbers

1867-92-1