(7-chloranyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: (7-chloranyl-4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: (7-chloro-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid (7-chloro-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester IUPAC Name: (7-chloro-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid (7-chloro-4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl ester Formula: C22H23ClN3O5S+ MolecularWeight: 476.95312

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC3=CC(=O)[N+]4=C(N3)C=CC(=C4)Cl

InChI

InChI=1S/C22H22ClN3O5S/c23-17-7-10-20-24-18(13-21(27)26(20)14-17)15-31-22(28)16-5-8-19(9-6-16)32(29,30)25-11-3-1-2-4-12-25/h5-10,13-14H,1-4,11-12,15H2/p+1