chempirical

3-[(3-Cholamidopropyl)dimethylammonio]-2-hydroxy-1-propanesulfonate

C32H58N2O8SCAS 82473-24-3630.88 g/mol

Open in Covalent MOL file
ONHN+HOSOOO−HOOHHO
AlcoholQuaternary ammoniumSulfonic acid

Properties

Molecular formula
C32H58N2O8S
Molar mass
630.88 g/mol
Exact mass
630.3914 Da
logP
2.69Crippen estimate
Polar surface area
170.7 Ų
H-bond donors / acceptors
5 / 8
Rotatable bonds
12
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
82473-24-3
SMILES
C[C@H](CCC(O)=NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey
GUQQBLRVXOUDTN-XOHPMCGNSA-N
InChI
InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 1-Propanaminium, 2-hydroxy-N,N-dimethyl-3-sulfo-N-[3-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]propyl]-, inner salt
  • Cholane, 1-propanaminium deriv.
  • CHAPSO

Work with 3-[(3-Cholamidopropyl)dimethylammonio]-2-hydroxy-1-propanesulfonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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