Basic information
- CAS
106679-03-2- Standard SMILES
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CCC2C3C(C[C@H](O)[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O- InChIKey
ZQDSFVARABYERY-HJSAWXBPSA-N- Molecular formula
- C32H58N2O6S
- Average molar mass
- 598.9 g/mol
- Monoisotopic mass
- 598.40155875
Overview
RN refers to sulfonate
Names & identifiers
- Preferred name
- 3-((3-Deoxycholamidopropyl)dimethylammonio)-1-propane
- IUPAC
- 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
- English name
- 3-((3-deoxycholamidopropyl)dimethylammonio)-1-propane
- Molecular formula
- C32H58N2O6S
- Molecular weight
- 598.87772
Names & synonyms
Dchaps sulfonate106679-03-23-((3-Deoxycholamidopropyl)dimethylammonio)-1-propaneRefChem:91994DchapsDTXSID609100753-(((5beta,7alpha,12alpha)-7,12-dihydroxy-24-oxocholan-24-yl)amino)-N,N-dimethyl-N-(3-sulfopropyl)-1-propanaminium hydroxide, inner salt1-Propanaminium, 3-(((5beta,7alpha,12alpha)-7,12-dihydroxy-24-oxocholan-24-yl)amino)-N,N-dimethyl-N-(3-sulfopropyl)-, hydroxide, inner salt3-(Dimethyl{3-[(7,12,24-trihydroxycholan-24-ylidene)amino]propyl}azaniumyl)propane-1-sulfonate3-[Dimethyl(3-{[(8xi,9xi,14xi)-7alpha,12alpha,24-trihydroxy-5beta,17alpha-cholan-24-ylidene]amino}propyl)azaniumyl]propane-1-sulfonate
Database identifiers
- CAS
106679-03-2- PubChem CID
- 129392
- DTXSID
DTXSID60910075
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,000
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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