1-[(5-methylthiophen-2-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(5-methylthiophen-2-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(5-methyl-2-thienyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(5-methyl-2-thiophenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(5-methylthiophen-2-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(5-methyl-2-thienyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Formula: C19H25N2O2S+ MolecularWeight: 345.479

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C[NH+]2CCC(=O)N(CC2)CCOC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(S1)C[NH+]2CCC(=O)N(CC2)CCOC3=CC=CC=C3

InChI

InChI=1S/C19H24N2O2S/c1-16-7-8-18(24-16)15-20-10-9-19(22)21(12-11-20)13-14-23-17-5-3-2-4-6-17/h2-8H,9-15H2,1H3/p+1