4-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]butane-1-sulfonate

Systemtic Name: 4-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]butane-1-sulfonate Openeye Name: 4-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-ium-1-yl]butane-1-sulfonate CAS Name: 4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-ium-1-yl]-1-butanesulfonate IUPAC Name: 4-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]butane-1-sulfonate Traditional Name: 4-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-ium-1-yl]butane-1-sulfonate Formula: C15H22F3N3O3S MolecularWeight: 381.41369

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=C(C=C2)C(F)(F)F)CCCCS(=O)(=O)[O-]

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=C(C=C2)C(F)(F)F)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C15H22F3N3O3S/c16-15(17,18)13-4-5-14(19-12-13)21-8-3-7-20(9-10-21)6-1-2-11-25(22,23)24/h4-5,12H,1-3,6-11H2,(H,22,23,24)