2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-yl-xanthen-9-yl)benzenethiol chloride

Systemtic Name: 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-yl-xanthen-9-yl)benzenethiol chloride Openeye Name: 2-[3-piperidin-1-ium-1-ylidene-6-(1-piperidyl)xanthen-9-yl]benzenethiol chloride CAS Name: 2-[3-(1-piperidin-1-iumylidene)-6-(1-piperidinyl)-9-xanthenyl]benzenethiol chloride IUPAC Name: 2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenethiol chloride Traditional Name: 2-(3-piperidin-1-ium-1-ylidene-6-piperidino-xanthen-9-yl)benzenethiol chloride Formula: C29H31ClN2OS MolecularWeight: 491.08724

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+]5CCCCC5)C=C4O3)C6=CC=CC=C6S.[Cl-]

Isomeric SMILES

C1CCN(CC1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+]5CCCCC5)C=C4O3)C6=CC=CC=C6S.[Cl-]

InChI

InChI=1S/C29H30N2OS.ClH/c33-28-10-4-3-9-25(28)29-23-13-11-21(30-15-5-1-6-16-30)19-26(23)32-27-20-22(12-14-24(27)29)31-17-7-2-8-18-31;/h3-4,9-14,19-20H,1-2,5-8,15-18H2;1H