Sodium ion → HCID 13105527, compound

HRID 100517Notes

Reaction equation

HRID 100517 reaction equation
[CH3:1][S:2]([OH:3])(=[O:4])=[O:5].[CH3:47][CH:48]([CH3:49])[CH2:50][C:51](=[O:52])[CH3:53].[F:20][c:21]1[cH:22][cH:23][c:24]([CH:27]([N:28]2[CH2:29][CH2:30][NH:31][CH2:32][CH2:33]2)[c:34]2[cH:35][cH:36][c:37]([F:40])[cH:38][cH:39]2)[cH:25][cH:26]1.[Na+:41].[Na+:42].[O-:43][C:44](=[O:45])[O-:46].[OH2:54].[OH:6][CH2:7][CH2:8][CH2:9][n:10]1[c:11](=[O:19])[nH:12][c:13]2[c:14]1[cH:15][cH:16][cH:17][cH:18]2>>[CH2:7]([CH2:8][CH2:9][n:10]1[c:11](=[O:19])[nH:12][c:13]2[c:14]1[cH:15][cH:16][cH:17][cH:18]2)[N:31]1[CH2:30][CH2:29][N:28]([CH:27]([c:24]2[cH:23][cH:22][c:21]([F:20])[cH:26][cH:25]2)[c:34]2[cH:35][cH:36][c:37]([F:40])[cH:38][cH:39]2)[CH2:33][CH2:32]1

Participants

8

Reactant 7

HCID 923Sodium ion2×HCID 962WaterHCID 6395Methanesulfonic AcidHCID 7909Methyl Isobutyl KetoneHCID 19660Carbonate IonHCID 1529321-(Bis(4-fluorophenyl)methyl)piperazineHCID 130168771-(3-hydroxypropyl)-1H-benzo[d]imidazol-2(3H)-one

Product 1

HCID 13105527HCID 13105527, compound

Sources & evidence

ORD record
ord-05d83d0f4842417ab51cbd3c569dfe19
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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