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1 FDF Dossiers, 1 FDA Orange Book

1 FDF Dossiers
1 FDA Orange Book

Synopsis

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Chemistry

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Also known as: Undecoylium chloride-iodine, 1338-54-1, Unii-o4cek7fp0d, O4cek7fp0d, Undecoylium chloride iodine, Db09377

Molecular Formula

C₁₂H₁₇ClN₂O₃

Molecular Weight

272.73 g/mol

InChI Key

OSCJJMKLQGAGML-UHFFFAOYSA-N

1 2D Structure

Emulsept

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate;chloride

2.1.2 InChI

InChI=1S/C12H16N2O3.ClH/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14;/h3-5,7-8H,2,6,9-10H2,1H3;1H

2.1.3 InChI Key

OSCJJMKLQGAGML-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Undecoylium Chloride-iodine

2. 1338-54-1

3. Unii-o4cek7fp0d

4. O4cek7fp0d

5. Undecoylium Chloride Iodine

6. Db09377

7. Undecoylium Chloride Complex With Iodine

8. Undecoylium Chloride Iodine Complex

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇ClN₂O₃
Molecular Weight	272.73 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	272.0927701 g/mol
Monoisotopic Mass	272.0927701 g/mol
Topological Polar Surface Area	59.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	250
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	2