Cocaine Hydrochloride

Synopsis, Chemistry

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SOLUTION;NASAL - 4%, SOLUTION;NASAL - 4%

SOLUTION;NASAL - 4%
SOLUTION;NASAL - 4%

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Also known as: Cocaine muriate, Mls001048924, Schembl186756, Chembl1874133, Akos027446592, Smr000387112

Molecular Formula

C₁₇H₂₂ClNO₄

Molecular Weight

339.8 g/mol

InChI Key

PIQVDUKEQYOJNR-UHFFFAOYSA-N

1 2D Structure

Cocaine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H

2.1.3 InChI Key

PIQVDUKEQYOJNR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cocaine Muriate

2. Mls001048924

3. Schembl186756

4. Chembl1874133

5. Akos027446592

6. Smr000387112

7. 1089688-45-8

2.2.2 Other Synonyms

1. Sal De Merck

2. Unii-xh8t8t6wzh

3. Cocaine N-oxide

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₂ClNO₄
Molecular Weight	339.8 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	339.1237359 g/mol
Monoisotopic Mass	339.1237359 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	432
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2