N-Benzyl-N,N-dimethyl-1-hexadecanaminium (3alpha,5beta,7alpha,8xi,9xi,12alpha,14xi)-3,7,12-trihydroxycholan-24-oate
[CAS# 88428-97-1]

Identification

• Name: N-Benzyl-N,N-dimethyl-1-hexadecanaminium (3alpha,5beta,7alpha,8xi,9xi,12alpha,14xi)-3,7,12-trihydroxycholan-24-oate
• Synonyms: benzyldimethylhexadecylammonium cholate; Bma cholate; Cholan-24-oic acid, 3,7,12-trihydroxy-, ion(1-), (3α,5β,7α,12α)-, N-hexadecyl-N,N-dimethylbenzenemethanaminium
• Molecular Formula: C₄₉H₈₅NO₅
• Molecular Weight: 768.20
• CAS Registry Number: 88428-97-1
• SMILES: [O-]C(=O)CC[C@@H](C)[C@H]4CCC3C2C([C@@]1([C@@H](C[C@H](O)CC1)C[C@H]2O)C)C[C@H](O)[C@@]34C.c1ccccc1C[N+](CCCCCCCCCCCCCCCC)(C)C
• InChI: 1S/C25H46N.C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-13(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/h17-19,21-22H,4-16,20,23-24H2,1-3H3;13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/q+1;/p-1/t;13-,14+,15-,16-,17?,18?,19-,20+,22?,23+,24-/m.1/s1
• InChIKey: LKMBYXBTUSNYBE-GFQVCNRWSA-M

Properties

• Boiling point: 583.9°C at 760 mmHg (Cal.)
• Flash point: 321°C (Cal.)