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Substance Name: Benzyldimethylhexadecylammonium cholate
RN: 88428-97-1
InChIKey: LKMBYXBTUSNYBE-GFQVCNRWSA-M

Molecular Formula

  • C24-H39-O5.C25-H46-N

Molecular Weight

  • 768.213
 
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Names and Synonyms

Name of Substance

  • Benzyldimethylhexadecylammonium cholate

Synonym

  • Bma cholate

Systematic Name

  • Cholan-24-oic acid, 3,7,12-trihydroxy-, ion(1-), (3alpha,5beta,7alpha,12alpha)-, N-hexadecyl-N,N-dimethylbenzenemethanaminium

Registry Numbers

CAS Registry Number

  • 88428-97-1

System Generated Number

  • 0088428971

Molecular Formulas

Molecular Formula

  • C24-H39-O5.C25-H46-N

Molecular Formula Fragments

  • C24-H39-O5
  • C25-H46-N
  • COMPONENT

Structure Descriptors

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

Smiles

[N+](CCCCCCCCCCCCCCCC)(C)(C)Cc1ccccc1.C1C[C@@H](O)C[C@H]2C[C@@H](O)[C@@H]3[C@@H]4CC[C@@H]([C@@H](CCC(=O)[O-])C)[C@@]4(C)[C@@H](O)C[C@@H]3[C@@]12C