4-[(2-methylphenyl)methyl]-1-(thiophen-3-ylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(2-methylphenyl)methyl]-1-(thiophen-3-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 4-(o-tolylmethyl)-1-(3-thienylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 4-[(2-methylphenyl)methyl]-1-(3-thiophenylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(2-methylphenyl)methyl]-1-(thiophen-3-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 4-(2-methylbenzyl)-1-(3-thenyl)-1,4-diazepan-1-ium-5-one Formula: C18H23N2OS+ MolecularWeight: 315.45302

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2CC[NH+](CCC2=O)CC3=CSC=C3

Isomeric SMILES

CC1=CC=CC=C1CN2CC[NH+](CCC2=O)CC3=CSC=C3

InChI

InChI=1S/C18H22N2OS/c1-15-4-2-3-5-17(15)13-20-10-9-19(8-6-18(20)21)12-16-7-11-22-14-16/h2-5,7,11,14H,6,8-10,12-13H2,1H3/p+1