1-[4-[[3-(phenylmethyl)-1,3-diazinan-3-ium-1-yl]sulfonyl]phenyl]sulfonylazepane

Systemtic Name: 1-[4-[[3-(phenylmethyl)-1,3-diazinan-3-ium-1-yl]sulfonyl]phenyl]sulfonylazepane Openeye Name: 1-[4-(3-benzylhexahydropyrimidin-3-ium-1-yl)sulfonylphenyl]sulfonylazepane CAS Name: 1-[4-[[3-(phenylmethyl)-1,3-diazinan-3-ium-1-yl]sulfonyl]phenyl]sulfonylazepane IUPAC Name: 1-[4-[(3-benzyl-1,3-diazinan-3-ium-1-yl)sulfonyl]phenyl]sulfonylazepane Traditional Name: 1-[4-(3-benzylhexahydropyrimidin-3-ium-1-yl)sulfonylphenyl]sulfonylazepane Formula: C23H32N3O4S2+ MolecularWeight: 478.64788

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC[NH+](C3)CC4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC[NH+](C3)CC4=CC=CC=C4

InChI

InChI=1S/C23H31N3O4S2/c27-31(28,25-16-6-1-2-7-17-25)22-11-13-23(14-12-22)32(29,30)26-18-8-15-24(20-26)19-21-9-4-3-5-10-21/h3-5,9-14H,1-2,6-8,15-20H2/p+1