2- (Benzoyloxy) - 3- carboxy- N, N, N- trimethyl-1- propanaminium Inner Salt - CAS 105450-08-6
Catalog: |
BB073348 |
Product Name: |
2- (Benzoyloxy) - 3- carboxy- N, N, N- trimethyl-1- propanaminium Inner Salt |
CAS: |
105450-08-6 |
Synonyms: |
Benzoylcarnitine; (3R)-3-benzoyloxy-4-(trimethylazaniumyl)butanoate; 3-(Benzoyloxy)-4-(trimethylazaniumyl)butanoate; 1-Propanaminium, 2-(benzoyloxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (R)- |
IUPAC Name: | (3R)-3-benzoyloxy-4-(trimethylazaniumyl)butanoate |
Molecular Weight: | 265.31 |
Molecular Formula: | C14H19NO4 |
Canonical SMILES: | C[N+](C)(C)CC(CC(=O)[O-])OC(=O)C1=CC=CC=C1 |
InChI: | InChI=1S/C14H19NO4/c1-15(2,3)10-12(9-13(16)17)19-14(18)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1 |
InChI Key: | AWUHAZDZHNWQAG-GFCCVEGCSA-N |
Complexity: | 310 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 265.13140809 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 265.13140809 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 66.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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