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

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ChEBI Name (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+)
ChEBI ID CHEBI:138382
ChEBI ASCII Name (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+)
Definition A ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C16H23N3O2S
Net Charge +2
Average Mass 321.439
Monoisotopic Mass 321.15000
InChI InChI=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
InChIKey AWDORCFLUJZUQS-ZDUSSCGKSA-P
SMILES [NH+]1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](C[NH2+]CCC3)C)(=O)=O
ChEBI Ontology
Outgoing (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 (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
Last Modified
05 September 2017