phenyl 2-[4-[2-(3-methoxypropylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-[2-(3-methoxypropylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-[2-(3-methoxypropylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]ethanesulfonate CAS Name: 2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]-1-piperazin-4-iumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-4-ium-1-yl]ethanesulfonate Traditional Name: 2-[4-[2-keto-2-(3-methoxypropylamino)ethyl]piperazin-4-ium-1-yl]ethanesulfonic acid phenyl ester Formula: C18H30N3O5S+ MolecularWeight: 400.5129

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Descriptors Computed from Structure

Canonical SMILES:

COCCCNC(=O)C[NH+]1CCN(CC1)CCS(=O)(=O)OC2=CC=CC=C2

Isomeric SMILES

COCCCNC(=O)C[NH+]1CCN(CC1)CCS(=O)(=O)OC2=CC=CC=C2

InChI

InChI=1S/C18H29N3O5S/c1-25-14-5-8-19-18(22)16-21-11-9-20(10-12-21)13-15-27(23,24)26-17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3,(H,19,22)/p+1