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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Ddaip hcl, Nexact-88 (hcl), 365515-65-7, L-alanine, n,n-dimethyl-, dodecyl ester, hydrochloride, 18f5ymf989, Dodecyl (2s)-2-(dimethylamino)propanoate;hydrochloride

Molecular Formula

C₁₇H₃₆ClNO₂

Molecular Weight

321.9 g/mol

InChI Key

IPWWTXFQEUNUNX-NTISSMGPSA-N

FDA UNII

18F5YMF989

1 2D Structure

Nexact-88

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dodecyl (2S)-2-(dimethylamino)propanoate;hydrochloride

2.1.2 InChI

InChI=1S/C17H35NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4;/h16H,5-15H2,1-4H3;1H/t16-;/m0./s1

2.1.3 InChI Key

IPWWTXFQEUNUNX-NTISSMGPSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCOC(=O)C(C)N(C)C.Cl

2.1.5 Isomeric SMILES

CCCCCCCCCCCCOC(=O)[C@H](C)N(C)C.Cl

2.2 Other Identifiers

2.2.1 UNII

18F5YMF989

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ddaip Hcl

2. Nexact-88 (hcl)

3. 365515-65-7

4. L-alanine, N,n-dimethyl-, Dodecyl Ester, Hydrochloride

5. 18f5ymf989

6. Dodecyl (2s)-2-(dimethylamino)propanoate;hydrochloride

7. L-alanine, N,n-dimethyl-, Dodecyl Ester, Hydrochloride (1:1)

8. Nexact-88

9. Unii-18f5ymf989

10. Dtxsid10190047

11. Q27252001

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₃₆ClNO₂
Molecular Weight	321.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	14
Exact Mass	321.2434571 g/mol
Monoisotopic Mass	321.2434571 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	229
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