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

Systemtic Name: 4-[(3-phenethyl-2-propan-2-ylsulfonyl-imidazol-4-yl)methyl]-1,4-diazepan-4-ium-1-carbaldehyde Openeye Name: 4-[(2-isopropylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]-1,4-diazepan-4-ium-1-carbaldehyde CAS Name: 4-[(3-phenethyl-2-propan-2-ylsulfonyl-4-imidazolyl)methyl]-1,4-diazepan-4-ium-1-carboxaldehyde IUPAC Name: 4-[(3-phenethyl-2-propan-2-ylsulfonylimidazol-4-yl)methyl]-1,4-diazepan-4-ium-1-carbaldehyde Traditional Name: 4-[(2-isopropylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]-1,4-diazepan-4-ium-1-carbaldehyde Formula: C21H31N4O3S+ MolecularWeight: 419.56084

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=NC=C(N1CCC2=CC=CC=C2)C[NH+]3CCCN(CC3)C=O

Isomeric SMILES

CC(C)S(=O)(=O)C1=NC=C(N1CCC2=CC=CC=C2)C[NH+]3CCCN(CC3)C=O

InChI

InChI=1S/C21H30N4O3S/c1-18(2)29(27,28)21-22-15-20(16-23-10-6-11-24(17-26)14-13-23)25(21)12-9-19-7-4-3-5-8-19/h3-5,7-8,15,17-18H,6,9-14,16H2,1-2H3/p+1