CAS 27710-82-3

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Also known as: 27710-82-3, (3-(dimethylamino)propyl)triphenylphosphonium bromide hydrobromide, (3-dimethylaminopropyl)triphenylphosphonium bromide hydrobromide, Mfcd00077740, Ec 608-135-2, Schembl246032

Molecular Formula

C₂₃H₂₈Br₂NP

Molecular Weight

509.3 g/mol

InChI Key

NEQVFHFOWYYPBS-UHFFFAOYSA-M

1 2D Structure

CAS 27710-82-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(dimethylamino)propyl-triphenylphosphanium;bromide;hydrobromide

2.1.2 InChI

InChI=1S/C23H27NP.2BrH/c1-24(2)19-12-20-25(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;;/h3-11,13-18H,12,19-20H2,1-2H3;2*1H/q+1;;/p-1

2.1.3 InChI Key

NEQVFHFOWYYPBS-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CN(C)CCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.Br.[Br-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 27710-82-3

2. (3-(dimethylamino)propyl)triphenylphosphonium Bromide Hydrobromide

3. (3-dimethylaminopropyl)triphenylphosphonium Bromide Hydrobromide

4. Mfcd00077740

5. Ec 608-135-2

6. Schembl246032

7. Dtxsid20635333

8. Akos015889870

9. Ab02982

10. Ac-4737

11. Am84872

12. [3-(dimethylamino)propyl](triphenyl)phosphanium Bromide--hydrogen Bromide (1/1/1)

13. Phosphonium, [3-(dimethylamino)propyl]triphenyl-, Bromide, Hydrobromide (1:1:1)

14. (2-carboxyphenyl)iminodiaceticacid

15. Sy043358

16. Db-016410

17. Cs-0151289

18. Ft-0638717

19. Dimethylaminopropyltriphenylphosphonium Bromide Hbr

20. (3-dimethylaminopropyl)-triphenylphosphoniumbromide Hbr

21. (3-(dimethylamino)propyl)triphenylphosphoniumbromidehydrobromide

22. 3-(dimethylamino)propyltriphenylphosphonium Bromide Hydrobromide

23. (3-(dimethylamino)propyl)triphenyl-phosphonium Bromide Hydrobromide

24. (3-dimethylaminopropyl)-triphenylphosphonium Bromide Hydrobromide

25. (3-(dimethylamino)propyl)triphenylphosphonium Bromide Hydrobromide Salt

2.3 Create Date

2008-01-22

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₈Br₂NP
Molecular Weight	509.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	509.03056 g/mol
Monoisotopic Mass	507.03261 g/mol
Topological Polar Surface Area	3.2 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	317
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