Nicotine Salicylate

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Also known as: 29790-52-1, Nicotine monosalicylate, 744q1cl77h, 2-hydroxybenzoic acid;3-(1-methylpyrrolidin-2-yl)pyridine, 2-hydroxybenzoic acid;3-[(2s)-1-methylpyrrolidin-2-yl]pyridine, Benzoic acid, 2-hydroxy-, compd. with 3-((2s)-1-methyl-2-pyrrolidinyl)pyridine (1:1)

Molecular Formula

C₁₇H₂₀N₂O₃

Molecular Weight

300.35 g/mol

InChI Key

AIBWPBUAKCMKNS-PPHPATTJSA-N

FDA UNII

744Q1CL77H

1 2D Structure

Nicotine Salicylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxybenzoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine

2.1.2 InChI

InChI=1S/C10H14N2.C7H6O3/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-6-4-2-1-3-5(6)7(9)10/h2,4,6,8,10H,3,5,7H2,1H3;1-4,8H,(H,9,10)/t10-;/m0./s1

2.1.3 InChI Key

AIBWPBUAKCMKNS-PPHPATTJSA-N

2.1.4 Canonical SMILES

CN1CCCC1C2=CN=CC=C2.C1=CC=C(C(=C1)C(=O)O)O

2.1.5 Isomeric SMILES

CN1CCC[C@H]1C2=CN=CC=C2.C1=CC=C(C(=C1)C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

744Q1CL77H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 29790-52-1

2. Nicotine Monosalicylate

3. 744q1cl77h

4. 2-hydroxybenzoic Acid;3-(1-methylpyrrolidin-2-yl)pyridine

5. 2-hydroxybenzoic Acid;3-[(2s)-1-methylpyrrolidin-2-yl]pyridine

6. Benzoic Acid, 2-hydroxy-, Compd. With 3-((2s)-1-methyl-2-pyrrolidinyl)pyridine (1:1)

7. Benzoic Acid, 2-hydroxy-, Compd. With 3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine (1:1)

8. Benzoic Acid,2-hydroxy-, Compd. With 3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine (1:1)

9. Nicotinsalicylat

10. Unii-744q1cl77h

11. Einecs 249-852-7

12. Un1657

13. Schembl790835

14. Dtxsid5075319

15. Nicotine Salicylate [mi]

16. 3-[(2s)-1-methyl-2-pyrrolidinyl]pyridine 2-hydroxybenzoic Acid

17. Nicotine Salicylate [who-dd]

18. Akos022183308

19. Nicotine Salicylate [un1657] [poison]

20. Q27266238

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₀N₂O₃
Molecular Weight	300.35 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	300.14739250 g/mol
Monoisotopic Mass	300.14739250 g/mol
Topological Polar Surface Area	73.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	280
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