[2-(4-methylpiperazin-4-ium-1-yl)-6-thiophen-3-yl-pyridin-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone

Systemtic Name: [2-(4-methylpiperazin-4-ium-1-yl)-6-thiophen-3-yl-pyridin-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone Openeye Name: [2-(4-methylpiperazin-4-ium-1-yl)-6-(3-thienyl)-3-pyridyl]-[(4S)-4-phenylazepan-1-yl]methanone CAS Name: [2-(4-methyl-1-piperazin-4-iumyl)-6-(3-thiophenyl)-3-pyridinyl]-[(4S)-4-phenyl-1-azepanyl]methanone IUPAC Name: [2-(4-methylpiperazin-4-ium-1-yl)-6-thiophen-3-ylpyridin-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone Traditional Name: [2-(4-methylpiperazin-4-ium-1-yl)-6-(3-thienyl)-3-pyridyl]-[(4S)-4-phenylazepan-1-yl]methanone Formula: C27H33N4OS+ MolecularWeight: 461.64212

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=CC(=N2)C3=CSC=C3)C(=O)N4CCCC(CC4)C5=CC=CC=C5

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=CC(=N2)C3=CSC=C3)C(=O)N4CCC[C@@H](CC4)C5=CC=CC=C5

InChI

InChI=1S/C27H32N4OS/c1-29-15-17-30(18-16-29)26-24(9-10-25(28-26)23-12-19-33-20-23)27(32)31-13-5-8-22(11-14-31)21-6-3-2-4-7-21/h2-4,6-7,9-10,12,19-20,22H,5,8,11,13-18H2,1H3/p+1/t22-/m0/s1