(S)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride

C₇H₁₆ClNO₃CAS 10017-44-4197.66 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Quaternary ammonium

Properties

Molecular formula: C₇H₁₆ClNO₃
Molar mass: 197.66 g/mol
Exact mass: 197.0819 Da
Melting point: 135–137 °C
logP: -1.38Crippen estimate
Polar surface area: 60.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

10017-44-4

SMILES

C[N+](C)(C)C[C@@H](O)CC(=O)[O-].Cl

InChIKey

JXXCENBLGFBQJM-RGMNGODLSA-N

InChI

InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H/t6-;/m0./s1

Weigh it out

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

Names and synonyms

8 names

1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride (1:1), (2S)-
Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, chloride, (+)-
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (S)-
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (2S)-
(+)-Carnitine hydrochloride
(S)-Carnitine hydrochloride
d-Carnitine chloride
(S)-3-Hydroxy-4-(trimethylammonio)butanoate hydrochloride

Work with (S)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride

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

(±)-Carnitine461-06-390 % similar (+)-Carnitine541-14-090 % similar (-)-Carnitine541-15-190 % similar Carnitine tartrate36687-82-862 % similar (±)-Acetylcarnitine chloride2504-11-255 % similar Acetyl L-carnitine hydrochloride5080-50-255 % similar L-Carnitine orotate160468-17-754 % similar Betaine chloride590-46-552 % similar

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

Same formula

Carnitine chloride461-05-2 L-(-)-Carnitine hydrochloride6645-46-1

Elsewhere

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