CAS 23662-66-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-benzyl-4-methylpyridin-1-ium;chloride

2.1.2 InChI

InChI=1S/C13H14N.ClH/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;/h2-10H,11H2,1H3;1H/q+1;/p-1

2.1.3 InChI Key

LJHMBIINLKLHSI-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1=CC=[N+](C=C1)CC2=CC=CC=C2.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 23662-66-0

2. 1-benzyl-4-methylpyridinium Chloride

3. N-benzyl-4-methyl-pyridinium Chloride

4. Pyridinium, 4-methyl-1-(phenylmethyl)-, Chloride (1:1)

5. 1-benzyl-4-methylpyridin-1-ium Chloride

6. 1-benzyl-4-methylpyridin-1-ium;chloride

7. Nsc 157552

8. Schembl3278043

9. Dtxsid90446094

10. N-benzyl-4-methylpyridinium Chloride

11. Nsc157552

12. Akos022183530

13. Nsc-157552

14. 1-benzyl-4-methyl-pyridin-1-ium Chloride

15. Db-311840

16. Cs-0006816

17. A816828

18. 4-methyl-1-(phenylmethyl)-pyridinium Chloride (1:1)

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄ClN
Molecular Weight	219.71 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	3.9
Heavy Atom Count	15
Formal Charge	0
Complexity	153
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