Caldiamide sodium (USAN)

Properties Image MNX_ID MNXM103445 reference keggD:D03316 formula C16H28CaN5NaO9 global charge 0 mol weight 497.494 InChIKey FHOBFNOBIIQSOV-UHFFFAOYSA-K InChI InChI=1S/C16H29N5O8.Ca.Na.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;;1H2/q;+2;+1;/p-3 SMILES CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].O.[Ca+2].[Na+] MNX internals InChI (mnx) InChI=1/C16H29N5O8.Ca.Na.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;;1H2/q;+2;+1; SMILES (mnx) [CH3:1][N:17]=[C:12]([CH2:7][N:20]([CH2:5][CH2:3][N:19]([CH2:4][CH2:6][N:21]([CH2:8][C:13](=[N:18][CH3:2])[OH:23])[CH2:11][C:16](=[O:28])[OH:29])[CH2:9][C:14](=[O:24])[OH:25])[CH2:10][C:15](=[O:26])[OH:27])[OH:22].[Ca+2:30].[Na+:31].[OH2:32]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0