1-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-(4-pentylphenyl)sulfonyl-1,4-diazepane

Systemtic Name: 1-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-(4-pentylphenyl)sulfonyl-1,4-diazepane Openeye Name: 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-(4-pentylphenyl)sulfonyl-1,4-diazepane CAS Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridin-1-iumyl]-4-(4-pentylphenyl)sulfonyl-1,4-diazepane IUPAC Name: 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-(4-pentylphenyl)sulfonyl-1,4-diazepane Traditional Name: 1-(4-amylphenyl)sulfonyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane Formula: C22H28ClF3N3O2S+ MolecularWeight: 490.98983

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C=C(C=[NH+]3)C(F)(F)F)Cl

Isomeric SMILES

CCCCCC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C=C(C=[NH+]3)C(F)(F)F)Cl

InChI

InChI=1S/C22H27ClF3N3O2S/c1-2-3-4-6-17-7-9-19(10-8-17)32(30,31)29-12-5-11-28(13-14-29)21-20(23)15-18(16-27-21)22(24,25)26/h7-10,15-16H,2-6,11-14H2,1H3/p+1