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Chemistry

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Also known as: 854056-07-8, Ropivacaine mesilate, Ropivacaine methanesulfonate, Mjo2d2c5ri, (2s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide monomethanesulfonate, (2s)-n-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;methanesulfonic acid

Molecular Formula

C₁₈H₃₀N₂O₄S

Molecular Weight

370.5 g/mol

InChI Key

YPTSIOMXZOPKAF-RSAXXLAASA-N

FDA UNII

MJO2D2C5RI

1 2D Structure

Ropivacaine Mesylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;methanesulfonic acid

2.1.2 InChI

InChI=1S/C17H26N2O.CH4O3S/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;1-5(2,3)4/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H3,(H,2,3,4)/t15-;/m0./s1

2.1.3 InChI Key

YPTSIOMXZOPKAF-RSAXXLAASA-N

2.1.4 Canonical SMILES

CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.CS(=O)(=O)O

2.1.5 Isomeric SMILES

CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.CS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

MJO2D2C5RI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 854056-07-8

2. Ropivacaine Mesilate

3. Ropivacaine Methanesulfonate

4. Mjo2d2c5ri

5. (2s)-n-(2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide Monomethanesulfonate

6. (2s)-n-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;methanesulfonic Acid

7. Ropivacaine (mesylate)

8. Unii-mjo2d2c5ri

9. Schembl4880164

10. Hy-b0563c

11. (s)-n-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide Methanesulfonate

12. Hms3886e15

13. Mfcd08458442

14. Ropivacaine Mesylate [who-dd]

15. Akos015897310

16. Ac-6977

17. M57r954

18. Ds-12083

19. Cs-0099282

20. D83157

21. Q-100860

22. Q27284072

2.4 Create Date

2008-05-19

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₀N₂O₄S
Molecular Weight	370.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	370.19262862 g/mol
Monoisotopic Mass	370.19262862 g/mol
Topological Polar Surface Area	95.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	401
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