5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate

Systemtic Name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate Openeye Name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate CAS Name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate IUPAC Name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-3-ium-2,3-diamine; (3,5-dimethylphenyl)methanesulfonate Traditional Name: [2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiazol-3-ium-3-yl]amine; (3,5-dimethylphenyl)methanesulfonate Formula: C21H25N3O5S2 MolecularWeight: 463.5703

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C.C1COC2=C(C=C(C=C2)C3=C[N+](=C(S3)N)N)OC1

Isomeric SMILES

CC1=CC(=CC(=C1)CS(=O)(=O)[O-])C.C1COC2=C(C=C(C=C2)C3=C[N+](=C(S3)N)N)OC1

InChI

InChI=1S/C12H13N3O2S.C9H12O3S/c13-12-15(14)7-11(18-12)8-2-3-9-10(6-8)17-5-1-4-16-9;1-7-3-8(2)5-9(4-7)6-13(10,11)12/h2-3,6-7,13H,1,4-5,14H2;3-5H,6H2,1-2H3,(H,10,11,12)