L-Carnitine acid fumarate

C₁₁H₁₈NO₇⁻CAS 90471-79-7276.27 g/mol

Open in Covalent MOL file

Alcohol Alkene Carboxylic acid Quaternary ammonium

Properties

Molecular formula: C₁₁H₁₈NO₇⁻
Molar mass: 276.27 g/mol
Exact mass: 276.1083 Da
logP: -3.43Crippen estimate
Polar surface area: 137.8 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation36.4% of notifiers
H319 Causes serious eye irritation36.4% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

90471-79-7

SMILES

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

InChIKey

HNSUOMBUJRUZHJ-UEMBJLSASA-M

InChI

InChI=1S/C7H15NO3.C4H4O4/c1-8(2,3)5-6(9)4-7(10)11;5-3(6)1-2-4(7)8/h6,9H,4-5H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1+/t6-;/m1./s1

Weigh it out

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

Names and synonyms

5 names

1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (2R)-, (2E)-2-butenedioate (1:1)
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (R)-, (E)-2-butenedioate (1:1) (salt)
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (2R)-, (2E)-2-butenedioate (1:1) (salt)
2-Butenedioic acid (E)-, ion(1-), (R)-3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium
2-Butenedioic acid (2E)-, ion(1-), (2R)-3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium

Work with L-Carnitine acid fumarate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined (-)-Carnitine541-15-1Parent compound (±)-Carnitine461-06-3Parent compound, stereo not defined (+)-Carnitine541-14-0Parent compound, enantiomer Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Timolol maleate26921-17-5Salt, diastereomer Chlorpheniramine maleate113-92-8Salt, stereo not defined Pyrilamine maleate59-33-6Salt, stereo not defined Sodium fumarate5873-57-4Salt

Similar compounds

(R)-3-Hydroxytetradecanoic acid28715-21-141 % similar 4-Amino-3-hydroxybutanoic acid352-21-640 % similar (S)-(+)-4-Amino-3-hydroxybutanoic acid7013-05-040 % similar (R)-(-)-Amino-3-hydroxybutanoic acid7013-07-240 % similar 4-Amino-3-hydroxybutanoic acid924-49-240 % similar (2-Hydroxytrimethylene)bis[trimethylammonium iodide]123-47-737 % similar Beta-hydroxybutyric acid300-85-635 % similar L-3-Hydroxybutyric acid6168-83-835 % similar

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

Elsewhere

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