[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl]-methyl-pentan-3-yl-azanium

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl]-methyl-pentan-3-yl-azanium Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl]-(1-ethylpropyl)-methyl-ammonium CAS Name: [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl]-methyl-pentan-3-ylammonium IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-methyl-pentan-3-ylazanium Traditional Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl]-(1-ethylpropyl)-methyl-ammonium Formula: C21H36N3O3S+ MolecularWeight: 410.59384

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)[NH+](C)CC(=O)NC1=CC(=C(C=C1)C)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CCC(CC)[NH+](C)CC(=O)NC1=CC(=C(C=C1)C)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C21H35N3O3S/c1-5-19(6-2)23(4)16-21(25)22-18-12-11-17(3)20(15-18)28(26,27)24-13-9-7-8-10-14-24/h11-12,15,19H,5-10,13-14,16H2,1-4H3,(H,22,25)/p+1