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CHAPS Buffer

CAT: 0459-046090-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
75621-03-3

Chemical Information

3-((3-Cholamidopropyl)dimethylammonio)-1-propanesulfonate

3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate is an ammonium betaine. It is functionally related to a cholic acid. It is a conjugate base of a 3-[(cholamidopropyl)dimethylammonio]-1-propanesulfonate.

CAS Number75621-03-3
PubChem CID107670
IUPAC Name3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]azaniumyl]propane-1-sulfonate
Molecular FormulaC32H58N2O7S
Molecular Weight614.9
XLogP2.9
Topological Polar Surface Area155
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity1030
SMILES
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey
UMCMPZBLKLEWAF-BCTGSCMUSA-N
Chemical Structure
2D Structure
2D structure of 3-((3-Cholamidopropyl)dimethylammonio)-1-propanesulfonate
CAS: 75621-03-3
CID: 107670
Formula: C32H58N2O7S
MW: 614.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight614.9
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass614.39647337
Monoisotopic Mass614.39647337
Topological Polar Surface Area155 Ų
Heavy Atom Count42
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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