4-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonyl-imidazol-4-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde

Systemtic Name: 4-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonyl-imidazol-4-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Openeye Name: 4-[[3-[(2-fluorophenyl)methyl]-2-isopropylsulfonyl-imidazol-4-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde CAS Name: 4-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonyl-4-imidazolyl]methyl]-1,4-diazepan-4-ium-1-carboxaldehyde IUPAC Name: 4-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Traditional Name: 4-[[3-(2-fluorobenzyl)-2-isopropylsulfonyl-imidazol-4-yl]methyl]-1,4-diazepan-4-ium-1-carbaldehyde Formula: C20H28FN4O3S+ MolecularWeight: 423.524723

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2F)C[NH+]3CCCN(CC3)C=O

Isomeric SMILES

CC(C)S(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2F)C[NH+]3CCCN(CC3)C=O

InChI

InChI=1S/C20H27FN4O3S/c1-16(2)29(27,28)20-22-12-18(14-23-8-5-9-24(15-26)11-10-23)25(20)13-17-6-3-4-7-19(17)21/h3-4,6-7,12,15-16H,5,8-11,13-14H2,1-2H3/p+1