Molecule ID: 53262281

IUPAC Name: (2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate

Description: The molecule is the monohydrate form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine hydrochloride (anhydrous).

SMILES: CCCN1CCCC[C@H]1C(O)=Nc1c(C)cccc1C.Cl.O

SELFIES: [C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C].[Cl].[O]

InChI: InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1

Molecular Properties:
- Polar Surface Area: 34.5 Ų
- LogP: nan