1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(3-butyl-2-isohexylsulfonyl-imidazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-butyl-2-(4-methylpentylsulfonyl)-4-imidazolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(3-butyl-2-isohexylsulfonyl-imidazol-4-yl)methyl]-1,4-diazepan-1-ium-5-one Formula: C19H35N4O3S+ MolecularWeight: 399.5712

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=CN=C1S(=O)(=O)CCCC(C)C)C[NH+]2CCC(=O)NCC2

Isomeric SMILES

CCCCN1C(=CN=C1S(=O)(=O)CCCC(C)C)C[NH+]2CCC(=O)NCC2

InChI

InChI=1S/C19H34N4O3S/c1-4-5-10-23-17(15-22-11-8-18(24)20-9-12-22)14-21-19(23)27(25,26)13-6-7-16(2)3/h14,16H,4-13,15H2,1-3H3,(H,20,24)/p+1