PDBBUDRTWRVCFN-UNTBIKODSA-N

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Also known as: 6919-91-1, Lauroyl-l-carnitine hydrochloride, [(2r)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium;chloride, 7023-03-2, Mfcd00274131, (r)-3-carboxy-2-(dodecanoyloxy)-n,n,n-trimethylpropan-1-aminium chloride

Molecular Formula

C₁₉H₃₈ClNO₄

Molecular Weight

380.0 g/mol

InChI Key

PDBBUDRTWRVCFN-UNTBIKODSA-N

1 2D Structure

PDBBUDRTWRVCFN-UNTBIKODSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium;chloride

2.1.2 InChI

InChI=1S/C19H37NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4;/h17H,5-16H2,1-4H3;1H/t17-;/m1./s1

2.1.3 InChI Key

PDBBUDRTWRVCFN-UNTBIKODSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6919-91-1

2. Lauroyl-l-carnitine Hydrochloride

3. [(2r)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium;chloride

4. 7023-03-2

5. Mfcd00274131

6. (r)-3-carboxy-2-(dodecanoyloxy)-n,n,n-trimethylpropan-1-aminium Chloride

7. Lauroyl-l-carnitinechloride

8. B6346

9. F77835

10. ( Inverted Exclamation Marka)-lauroylcarnitine Chloride

2.3 Create Date

2015-10-05

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₈ClNO₄
Molecular Weight	380.0 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	16
Exact Mass	379.2489364 g/mol
Monoisotopic Mass	379.2489364 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	350
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2