[5-(tert-butylamino)-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate

Systemtic Name: [5-(tert-butylamino)-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate Openeye Name: [5-(tert-butylamino)-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate CAS Name: [5-(tert-butylamino)-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate IUPAC Name: [5-(tert-butylamino)-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate Traditional Name: [5-(tert-butylamino)-7-(3,4-dimethylphenyl)-2,3-dihydro-1H-1,4-diazepin-2-yl]methanesulfonate Formula: C18H26N3O3S- MolecularWeight: 364.48234

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=CC(=NCC(N2)CS(=O)(=O)[O-])NC(C)(C)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=CC(=NCC(N2)CS(=O)(=O)[O-])NC(C)(C)C)C

InChI

InChI=1S/C18H27N3O3S/c1-12-6-7-14(8-13(12)2)16-9-17(21-18(3,4)5)19-10-15(20-16)11-25(22,23)24/h6-9,15,20H,10-11H2,1-5H3,(H,19,21)(H,22,23,24)/p-1