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

Systemtic Name: 4-[(2-ethylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]-1,4-diazepan-4-ium-1-carbaldehyde Openeye Name: 4-[(2-ethylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]-1,4-diazepan-4-ium-1-carbaldehyde CAS Name: 4-[(2-ethylsulfonyl-3-phenethyl-4-imidazolyl)methyl]-1,4-diazepan-4-ium-1-carboxaldehyde IUPAC Name: 4-[(2-ethylsulfonyl-3-phenethylimidazol-4-yl)methyl]-1,4-diazepan-4-ium-1-carbaldehyde Traditional Name: 4-[(2-esyl-3-phenethyl-imidazol-4-yl)methyl]-1,4-diazepan-4-ium-1-carbaldehyde Formula: C20H29N4O3S+ MolecularWeight: 405.53426

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H28N4O3S/c1-2-28(26,27)20-21-15-19(16-22-10-6-11-23(17-25)14-13-22)24(20)12-9-18-7-4-3-5-8-18/h3-5,7-8,15,17H,2,6,9-14,16H2,1H3/p+1