1,4-dithiepan-6-yl-[[1-(2-methoxyethyl)piperidin-1-ium-4-yl]methyl]-(pyridin-4-ylmethyl)azanium

Systemtic Name: 1,4-dithiepan-6-yl-[[1-(2-methoxyethyl)piperidin-1-ium-4-yl]methyl]-(pyridin-4-ylmethyl)azanium Openeye Name: 1,4-dithiepan-6-yl-[[1-(2-methoxyethyl)piperidin-1-ium-4-yl]methyl]-(4-pyridylmethyl)ammonium CAS Name: 1,4-dithiepan-6-yl-[[1-(2-methoxyethyl)-4-piperidin-1-iumyl]methyl]-(pyridin-4-ylmethyl)ammonium IUPAC Name: 1,4-dithiepan-6-yl-[[1-(2-methoxyethyl)piperidin-1-ium-4-yl]methyl]-(pyridin-4-ylmethyl)azanium Traditional Name: 1,4-dithiepan-6-yl-[[1-(2-methoxyethyl)piperidin-1-ium-4-yl]methyl]-(4-pyridylmethyl)ammonium Formula: C20H35N3OS2+2 MolecularWeight: 397.6414

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Descriptors Computed from Structure

Canonical SMILES:

COCC[NH+]1CCC(CC1)C[NH+](CC2=CC=NC=C2)C3CSCCSC3

Isomeric SMILES

COCC[NH+]1CCC(CC1)C[NH+](CC2=CC=NC=C2)C3CSCCSC3

InChI

InChI=1S/C20H33N3OS2/c1-24-11-10-22-8-4-19(5-9-22)15-23(14-18-2-6-21-7-3-18)20-16-25-12-13-26-17-20/h2-3,6-7,19-20H,4-5,8-17H2,1H3/p+2