4-[(3-chlorophenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(3-chlorophenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(3-chlorophenyl)methyl]-1-[(5-methyl-2-thienyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(3-chlorophenyl)methyl]-1-[(5-methyl-2-thiophenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(3-chlorophenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(3-chlorobenzyl)-1-[(5-methyl-2-thienyl)methyl]-1,4-diazepan-1-ium-5-one Formula: C18H22ClN2OS+ MolecularWeight: 349.89808

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)Cl

Isomeric SMILES

CC1=CC=C(S1)C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)Cl

InChI

InChI=1S/C18H21ClN2OS/c1-14-5-6-17(23-14)13-20-8-7-18(22)21(10-9-20)12-15-3-2-4-16(19)11-15/h2-6,11H,7-10,12-13H2,1H3/p+1