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| CAS No.: | 7562-87-0 |
|---|---|
| Name: | (2-hydroxypropyl)trimethylammonium |
| Molecular Structure: | |
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| Formula: | C6H16NO+ |
| Molecular Weight: | 118.20 |
| Synonyms: | (2-Hydroxypropyl)trimethylammonium;2-Hydroxy-N,N,N-trimethylpropan-1-aminium;beta-Methylcholine; |
| EINECS: | 231-457-6 |
| Melting Point: | 165-167 °C |
| PSA: | 20.23000 |
| LogP: | 0.07340 |
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Specification
The 1-Propanaminium,2-hydroxy-N,N,N-trimethyl-, with the CAS registry number 7562-87-0, is also known as (2-Hydroxypropyl)trimethylammonium. Its EINECS number is 231-457-6. The molecular formula of this chemical is C6H16NO+ and molecular weight is 118.20. What's more, its systematic name is 2-Hydroxy-N,N,N-trimethylpropan-1-aminium.
Physical properties of 1-Propanaminium,2-hydroxy-N,N,N-trimethyl- are: (1)ACD/LogP: -3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.75; (4)ACD/LogD (pH 7.4): -3.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C[N+](C)(C)C)O
(2)InChI: InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1
(3)InChIKey: JPKKMFOXWKNEEN-UHFFFAOYSA-N