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CHEBI:138382 - (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+)

ChEBI IDCHEBI:138382
ChEBI Name(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+)
Stars
ASCII Name(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+)
DefinitionA ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane.
Last Modified5 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC16H23N3O2S
Net Charge+2
Average Mass321.446
Monoisotopic Mass321.15000
SMILESCc1c[nH+]cc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12
InChIInChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/p+2/t13-/m0/s1
InChIKeyAWDORCFLUJZUQS-ZDUSSCGKSA-P
ChEBI Ontology
Outgoing Relation(s)
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+) (CHEBI:138382) is a ammonium ion derivative (CHEBI:35274)
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+) (CHEBI:138382) is conjugate acid of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane (CHEBI:88220)
Incoming Relation(s)
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane dihydrochloride (CHEBI:137694) has part (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+) (CHEBI:138382)
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane (CHEBI:88220) is conjugate base of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+) (CHEBI:138382)
IUPAC Name 
4-methyl-5-[(2S)-2-methyl-1,4-diazepan-4-ium-1-sulfonyl]isoquinolin-2-ium