7,8-dimethyl-2-[4-(2-thiophen-2-ylethanoyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile

Systemtic Name: 7,8-dimethyl-2-[4-(2-thiophen-2-ylethanoyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile Openeye Name: 7,8-dimethyl-2-[4-[2-(2-thienyl)acetyl]-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile CAS Name: 7,8-dimethyl-2-[4-(1-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-1-yl]-3-quinolin-1-iumcarbonitrile IUPAC Name: 7,8-dimethyl-2-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile Traditional Name: 7,8-dimethyl-2-[4-[2-(2-thienyl)acetyl]-1,4-diazepan-1-yl]quinolin-1-ium-3-carbonitrile Formula: C23H25N4OS+ MolecularWeight: 405.5358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=O)CC4=CC=CS4)C#N)C

Isomeric SMILES

CC1=C(C2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=O)CC4=CC=CS4)C#N)C

InChI

InChI=1S/C23H24N4OS/c1-16-6-7-18-13-19(15-24)23(25-22(18)17(16)2)27-9-4-8-26(10-11-27)21(28)14-20-5-3-12-29-20/h3,5-7,12-13H,4,8-11,14H2,1-2H3/p+1