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

C₃₂H₅₈N₂O₈SCAS 82473-24-3630.88 g/mol

Open in Covalent MOL file

Alcohol Quaternary ammonium Sulfonic 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 Å²
H-bond donors / acceptors: 5 / 8
Rotatable bonds: 12
Stereocentres: R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation98% of notifiers
H319 Causes serious eye irritation98% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

4 names

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