Chaps detergent

C₃₂H₅₈N₂O₇SCAS 75621-03-3614.88 g/mol

Open in Covalent MOL file

Alcohol Quaternary ammonium Sulfonic acid

Properties

Molecular formula: C₃₂H₅₈N₂O₇S
Molar mass: 614.88 g/mol
Exact mass: 614.3965 Da
logP: 3.72Crippen estimate
Polar surface area: 150.5 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 12
Stereocentres: R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation98.3% of notifiers
H319 Causes serious eye irritation34.3% of notifiers
H335 May cause respiratory irritation96.1% of notifiers

Aggregated from 181 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

75621-03-3

SMILES

C[C@H](CCC(O)=NCCC[N+](C)(C)CCCS(=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

UMCMPZBLKLEWAF-BCTGSCMUSA-N

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

Weigh it out

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

Names and synonyms

6 names

1-Propanaminium, N,N-dimethyl-N-(3-sulfopropyl)-3-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, inner salt
Cholane, 1-propanaminium deriv.
CHAPS
3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate
3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulphonate
3-((3-Cholamidopropyl)dimethylammonio)-1-propanesulfonate

Work with Chaps detergent

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

3-((3-Cholamidopropyl)dimethylammonio)-2-hydroxy-1-propanesulfonate82473-24-386 % similar Taurocholic acid81-24-370 % similar Glycocholic acid475-31-063 % similar Sodium taurocholate145-42-661 % similar Sodium taurocholate monohydrate345909-26-459 % similar Tauroglycocholic acid, sodium salt11006-55-659 % similar Sodium glycotaurocholate41945-48-659 % similar Cholic acid81-25-457 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia