2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

Systemtic Name: 2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone Openeye Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-[(3S)-3,5-bis(2-thienyl)-3,4-dihydropyrazol-2-yl]ethanone CAS Name: 2-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone IUPAC Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone Traditional Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-[(5S)-3,5-bis(2-thienyl)-2-pyrazolin-1-yl]ethanone Formula: C25H33N4O2S2+ MolecularWeight: 485.68512

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2CC[NH+](CC2)CC(=O)N3C(CC(=N3)C4=CC=CS4)C5=CC=CS5

Isomeric SMILES

C1CCCN(CC1)C(=O)C2CC[NH+](CC2)CC(=O)N3[C@@H](CC(=N3)C4=CC=CS4)C5=CC=CS5

InChI

InChI=1S/C25H32N4O2S2/c30-24(18-27-13-9-19(10-14-27)25(31)28-11-3-1-2-4-12-28)29-21(23-8-6-16-33-23)17-20(26-29)22-7-5-15-32-22/h5-8,15-16,19,21H,1-4,9-14,17-18H2/p+1/t21-/m0/s1