(3R)-4-[(2H3)methyldimethylammonio]-3-(tetradecanoyloxy)butanoate hydrochloride|Tetradecanoyl-L-carnitine-(N-methyl-d3) hydrochloride|(3R)-4-[(2H3)methyld...

Molecular Formula

C₂₁H₄₂ClNO₄

Molecular Mass

408.01548

Exact Mass

407.28023651

InChI

InChI=1S/C21H41NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4;/h19H,5-18H2,1-4H3;1H/t19-;/m1./s1

InChIKey

TWGWHMYOGIGWDM-FSRHSHDFSA-N

Canonic Smiles

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

Isomeric Smiles

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

JChem

Acid pKa

4.216764

H Acceptors

H Donor

LogD (pH = 5.5)

1.8967099

LogD (pH = 7.4)

1.9147065

Log P

1.1444105

Molar Refractivity

127.8747

Polarizability

42.036015

Polar Surface Area

66.43

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC Traditional name

(3R)-4-[(²H₃)methyldimethylammonio]-3-(tetradecanoyloxy)butanoate hydrochloride

Synonyms

Tetradecanoyl-L-carnitine-(N-methyl-d3) hydrochloride

IUPAC name

(3R)-4-[(²H₃)methyldimethylazaniumyl]-3-(tetradecanoyloxy)butanoate hydrochloride

MDL Number

MFCD22419184

PubChem SID

162230566

PubChem CID

71309712

Safety Information

MSDS Link

Download link

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

H317

GHS Signal Word

Warning

German water hazard class

Risk Statements

GHS Precautionary statements

P280

European Hazard Symbols

Irritant (Xi)

Safety Statements

Physical Property

Mass Shift

M+3

Product Information

Empirical Formula (Hill Notation)

C21D3H39ClNO4

Purity

98% (CP)

Mol. Weight

mol wt 411.00 by atom % calculation

Isotopic Purity

99 atom % D

No Data Available

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No Data Available

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Sigma Aldrich

730939

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

IUPAC Traditional name

(3R)-4-[(²H₃)methyldimethylammonio]-3-(tetradecanoyloxy)butanoate hydrochloride

Synonyms

Tetradecanoyl-L-carnitine-(N-methyl-d3) hydrochloride

IUPAC name

(3R)-4-[(²H₃)methyldimethylazaniumyl]-3-(tetradecanoyloxy)butanoate hydrochloride

MDL Number

MFCD22419184

PubChem SID

162230566

PubChem CID

71309712

Safety Information

MSDS Link

Download link

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

H317

GHS Signal Word

Warning

German water hazard class

Risk Statements

GHS Precautionary statements

P280

European Hazard Symbols

Irritant (Xi)

Safety Statements

Physical Property

Mass Shift

M+3

Product Information

Empirical Formula (Hill Notation)

C21D3H39ClNO4

Purity

98% (CP)

Mol. Weight

mol wt 411.00 by atom % calculation

Isotopic Purity

99 atom % D

Sigma Aldrich

730939

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Molecule

ID:136296