Hydrochloric Acid → Hydrochloric Acid

HRID 170159

Reaction equation

HRID 170159 reaction equation
[C:1](#[N:2])[C:3]1([CH2:19][CH2:20][Br:21])[c:4]2[c:5]([cH:15][cH:16][cH:17][cH:18]2)[CH2:6][CH2:7][CH2:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2.[C:31](=[O:32])([O-:33])[O-:34].[CH2:41]([O:42][CH2:43][CH3:44])[CH3:45].[CH2:46]([Cl:47])[Cl:48].[CH3:37][S:38]([CH3:39])=[O:40].[CH:23]12[NH:24][CH2:25][CH:26]([CH2:27][CH2:28]1)[CH2:29][CH2:30]2.[CH:49]([OH:50])([CH3:51])[CH3:52].[ClH:22].[K+:35].[K+:36].[OH2:53]>>[C:1](#[N:2])[C:3]1([CH2:19][CH2:20][N:24]2[CH:23]3[CH2:28][CH2:27][CH:26]([CH2:25]2)[CH2:29][CH2:30]3)[c:4]2[c:5]([cH:15][cH:16][cH:17][cH:18]2)[CH2:6][CH2:7][CH2:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2.[ClH:22]

Participants

12

Reactant 10

HCID 313Hydrochloric AcidHCID 679Dimethyl SulfoxideHCID 813Potassium Cation2×HCID 962WaterHCID 3283Diethyl EtherHCID 3776IsopropanolHCID 6344DichloromethaneHCID 92362-Azabicyclo(2.2.2)octaneHCID 19660Carbonate IonHCID 21448662HCID 21448662, compound

Product 2

HCID 313Hydrochloric AcidHCID 214486612-[2-(2-Azabicyclo[2.2.2]octan-2-yl)ethyl]tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-2-carbonitrile

Sources & evidence

ORD record
ord-09015fdbe14849b1a398601f1cfe78ba
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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