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

Systemtic Name: 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium Openeye Name: 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium CAS Name: 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)-4-imidazolyl]methyl]-4-(2-pyrimidinyl)-1,4-diazepan-1-ium IUPAC Name: 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-pyrimidin-2-yl-1,4-diazepan-1-ium Traditional Name: 1-[[2-esyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-pyrimidyl)-1,4-diazepan-1-ium Formula: C18H29N6O3S+ MolecularWeight: 409.52626

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=NC=C(N1CCOC)C[NH+]2CCCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CCS(=O)(=O)C1=NC=C(N1CCOC)C[NH+]2CCCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C18H28N6O3S/c1-3-28(25,26)18-21-14-16(24(18)12-13-27-2)15-22-8-5-9-23(11-10-22)17-19-6-4-7-20-17/h4,6-7,14H,3,5,8-13,15H2,1-2H3/p+1