Cas no 106679-03-2 (1-Propanaminium, 3-[[(5b,7a,12a)-7,12-dihydroxy-24-oxocholan-24-yl]amino]-N,N-dimethyl-N-(3-sulfopropyl)-,inner salt (9CI))

1-Propanaminium, 3-[[(5b,7a,12a)-7,12-dihydroxy-24-oxocholan-24-yl]amino]-N,N-dimethyl-N-(3-sulfopropyl)-,inner salt (9CI) structure
106679-03-2 structure
Product Name:1-Propanaminium, 3-[[(5b,7a,12a)-7,12-dihydroxy-24-oxocholan-24-yl]amino]-N,N-dimethyl-N-(3-sulfopropyl)-,inner salt (9CI)
CAS No:106679-03-2
MF:C32H58N2O6S
MW:598.877728939056
CID:169354
PubChem ID:129392
Update Time:2025-04-19

1-Propanaminium, 3-[[(5b,7a,12a)-7,12-dihydroxy-24-oxocholan-24-yl]amino]-N,N-dimethyl-N-(3-sulfopropyl)-,inner salt (9CI) Chemical and Physical Properties

Names and Identifiers

    • 1-Propanaminium, 3-[[(5b,7a,12a)-7,12-dihydroxy-24-oxocholan-24-yl]amino]-N,N-dimethyl-N-(3-sulfopropyl)-,inner salt (9CI)
    • 1-Propanaminium, 3-[[(5b,7a,12a)-7,12-dihydroxy-24-oxocholan-24-yl]amino]-N,N-dimethyl-N-(3-su...
    • 3-((3-deoxycholamidopropyl)dimethylammonio)-1-propane
    • 1-Propanaminium, 3-(((5beta,7alpha,12alpha)-7,12-dihydroxy-24-oxocholan-24-yl)amino)-N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt
    • 3-(((5beta,7alpha,12alpha)-7,12-dihydroxy-24-oxocholan-24-yl)amino)-N,N-dimethyl-N-(3-sulfopropyl)-1-propanaminium hydroxide, inner salt
    • Dchaps
    • Dchaps sulfonate
    • 3-[3-[[(4R)-4-[(5S,7R,10S,12S,13R,17S)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
    • 106679-03-2
    • DTXSID60910075
    • 3-(Dimethyl{3-[(7,12,24-trihydroxycholan-24-ylidene)amino]propyl}azaniumyl)propane-1-sulfonate
    • Inchi： 1S/C32H58N2O6S/c1-22(11-14-29(37)33-16-8-17-34(4,5)18-9-19-41(38,39)40)24-12-13-25-30-26(21-28(36)32(24,25)3)31(2)15-7-6-10-23(31)20-27(30)35/h22-28,30,35-36H,6-21H2,1-5H3,(H-,33,37,38,39,40)/t22-,23+,24+,25?,26?,27?,28+,30?,31+,32-/m1/s1
    • InChI Key： ZQDSFVARABYERY-KEGHNELISA-N
    • SMILES： S(CCC[N+](C)(C)CCCNC(CC[C@@H](C)[C@@H]1CCC2C3C(C[C@@H]4CCCC[C@]4(C)C3C[C@@H]([C@@]21C)O)O)=O)(=O)(=O)[O-]

Computed Properties

  • Exact Mass: 598.402
  • Monoisotopic Mass: 598.402
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 41
  • Rotatable Bond Count: 11
  • Complexity: 1000
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.6
  • Topological Polar Surface Area: 135?2

Experimental Properties

  • Density: g/cm3
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C

1-Propanaminium, 3-[[(5b,7a,12a)-7,12-dihydroxy-24-oxocholan-24-yl]amino]-N,N-dimethyl-N-(3-sulfopropyl)-,inner salt (9CI) Related Literature

106679-03-2 (1-Propanaminium, 3-[[(5b,7a,12a)-7,12-dihydroxy-24-oxocholan-24-yl]amino]-N,N-dimethyl-N-(3-sulfopropyl)-,inner salt (9CI)) Related Products

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