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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 70750-05-9, Decanoic acid, reaction products with 2-[(2-aminoethyl)amino]ethanol, carboxymethylated, disodium salts, Einecs 274-836-1, Capric acid, aminoethylethanolamine reaction product, carboxymethylated, sodium salt

Molecular Formula

C₁₄H₃₁N₂NaO₃

Molecular Weight

298.40 g/mol

InChI Key

BNQHENSGCLLQOR-UHFFFAOYSA-M

1 2D Structure

Carboxymethylated Dextran

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-(2-aminoethylamino)ethanol;decanoate

2.1.2 InChI

InChI=1S/C10H20O2.C4H12N2O.Na/c1-2-3-4-5-6-7-8-9-10(11)12;5-1-2-6-3-4-7;/h2-9H2,1H3,(H,11,12);6-7H,1-5H2;/q;;+1/p-1

2.1.3 InChI Key

BNQHENSGCLLQOR-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCCCC(=O)[O-].C(CNCCO)N.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 70750-05-9

2. Decanoic Acid, Reaction Products With 2-[(2-aminoethyl)amino]ethanol, Carboxymethylated, Disodium Salts

3. Einecs 274-836-1

4. Capric Acid, Aminoethylethanolamine Reaction Product, Carboxymethylated, Sodium Salt

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₃₁N₂NaO₃
Molecular Weight	298.40 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	298.22323714 g/mol
Monoisotopic Mass	298.22323714 g/mol
Topological Polar Surface Area	98.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	148
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3